C199-0016 Screening compound: 6,7-dimethoxy-N-(3-methoxyphenyl)-1-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C199-0016 Screening compound: 6,7-dimethoxy-N-(3-methoxyphenyl)-1-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C199-0016 Screening compound: 6,7-dimethoxy-N-(3-methoxyphenyl)-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 C199-0016
6,7-dimethoxy-N-(3-methoxyphenyl)-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

C199-0016

Molecular Formula

C30H30N2O6S (C30 H30 N2 O6 S)

Compound Name

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

IUPAC name

67-dimethoxy-N-(3-methoxyphenyl)-1-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1234-tetrahydroisoquinoline-2-carbothioamide

SMILES

CC(c(ccc(OCC(c(cc1OC)c(CC2)cc1OC)N2C(Nc1cc(OC)ccc1)=S)c1)c1O1)=CC1=O

InChI

InChI=1S/C30H30N2O6S/c1-18-12-29(33)38-26-15-22(8-9-23(18)26)37-17-25-24-16-28(36-4)27(35-3)13-19(24)10-11-32(25)30(39)31-20-6-5-7-21(14-20)34-2/h5-9,12-16,25H,10-11,17H2,1-4H3,(H,31,39)/t25-/m0/s1

InChI Key

KXAAKZUNTMWGPU-VWLOTQADSA-N

MDL Number (MFCD)

MFCD04414582

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.927

Distribution Coefficient, logD

4.927

Water Solubility, LogSw

-4.61

Polar Surface Area

60.775

Acid Dissociation Constant (pKa)

14.31

Base Dissociation Constant (pKb)

-0.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.70

C199-0016 in Drug Discovery

Included in Screening Libraries

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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 C199-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C199-0016?
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What is the minimum amount of C199-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C199-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C199-0016
  • 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 C199-0016 available by request