C199-0123 Screening compound: N-tert-butyl-6,7-dimethoxy-1-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C199-0123 Screening compound: N-tert-butyl-6,7-dimethoxy-1-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C199-0123 Screening compound: N-tert-butyl-6,7-dimethoxy-1-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C199-0123
N-tert-butyl-6,7-dimethoxy-1-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C199-0123

Molecular Formula

C27H32N2O5S (C27 H32 N2 O5 S)

Compound Name

N-tert-butyl-6,7-dimethoxy-1-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

IUPAC name

N-tert-butyl-67-dimethoxy-1-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1234-tetrahydroisoquinoline-2-carbothioamide

SMILES

CC(C)(C)NC(N(CC1)C(COc(cc2)cc(O3)c2C(C)=CC3=O)c(cc2OC)c1cc2OC)=S

InChI

InChI=1S/C27H32N2O5S/c1-16-11-25(30)34-22-13-18(7-8-19(16)22)33-15-21-20-14-24(32-6)23(31-5)12-17(20)9-10-29(21)26(35)28-27(2,3)4/h7-8,11-14,21H,9-10,15H2,1-6H3,(H,28,35)/t21-/m0/s1

InChI Key

XKBPVPMZHYSFTR-NRFANRHFSA-N

MDL Number (MFCD)

MFCD04414575

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.426

Distribution Coefficient, logD

4.426

Water Solubility, LogSw

-4.34

Polar Surface Area

53.648

Acid Dissociation Constant (pKa)

17.84

Base Dissociation Constant (pKb)

2.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.70

C199-0123 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C199-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C199-0123?
Check Price and Availability of C199-0123, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C199-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C199-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C199-0123
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C199-0123 available by request