G539-0079 Screening compound: methyl 3-({[1-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)-2-thiophenecarboxylate

G539-0079 Screening compound: methyl 3-({[1-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)-2-thiophenecarboxylate
G539-0079 Screening compound: methyl 3-({[1-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)-2-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G539-0079
methyl 3-({[1-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)-2-thiophenecarboxylate

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

G539-0079

Molecular Formula

C24H24N2O3S2 (C24 H24 N2 O3 S2)

Compound Name

methyl 3-({[1-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)-2-thiophenecarboxylate

IUPAC name

methyl 3-({6-phenyl-8-thia-5-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-5-carbonyl}amino)thiophene-2-carboxylate

SMILES

COC(c(scc1)c1NC(N(CCc1c2sc3c1CCCC3)C2c1ccccc1)=O)=O

InChI

InChI=1S/C24H24N2O3S2/c1-29-23(27)22-18(12-14-30-22)25-24(28)26-13-11-17-16-9-5-6-10-19(16)31-21(17)20(26)15-7-3-2-4-8-15/h2-4,7-8,12,14,20H,5-6,9-11,13H2,1H3,(H,25,28)/t20-/m1/s1

InChI Key

MSHACEVCHKGJGI-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD15017350

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.181

Distribution Coefficient, logD

6.181

Water Solubility, LogSw

-5.50

Polar Surface Area

47.115

Acid Dissociation Constant (pKa)

10.10

Base Dissociation Constant (pKb)

-4.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

G539-0079 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with G539-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G539-0079?
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What is the minimum amount of G539-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G539-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G539-0079
  • 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 G539-0079 available by request