3536-0191 Screening compound: N~10~-ethyl-11-(4-methoxyphenyl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide

3536-0191 Screening compound: N~10~-ethyl-11-(4-methoxyphenyl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide
3536-0191 Screening compound: N~10~-ethyl-11-(4-methoxyphenyl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3536-0191
N~10~-ethyl-11-(4-methoxyphenyl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-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

3536-0191

Molecular Formula

C25H29N3O2S (C25 H29 N3 O2 S)

Compound Name

N~10~-ethyl-11-(4-methoxyphenyl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide

IUPAC name

N-ethyl-10-(4-methoxyphenyl)-1414-dimethyl-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraene-9-carbothioamide

SMILES

CCNC(N(C1c(cc2)ccc2OC)c(cccc2)c2NC(CC(C)(C)C2)=C1C2=O)=S

InChI

InChI=1S/C25H29N3O2S/c1-5-26-24(31)28-20-9-7-6-8-18(20)27-19-14-25(2,3)15-21(29)22(19)23(28)16-10-12-17(30-4)13-11-16/h6-13,23,27H,5,14-15H2,1-4H3,(H,26,31)/t23-/m0/s1

InChI Key

QVVUBRKUPNRMHT-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01946016

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.886

Distribution Coefficient, logD

4.884

Water Solubility, LogSw

-4.59

Polar Surface Area

42.178

Acid Dissociation Constant (pKa)

9.76

Base Dissociation Constant (pKb)

2.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

3536-0191 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3536-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3536-0191?
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What is the minimum amount of 3536-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3536-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3536-0191
  • 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 3536-0191 available by request