8012-5009 Screening compound: 2-({[(2-bromophenyl)formamido]methanethioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

8012-5009 Screening compound: 2-({[(2-bromophenyl)formamido]methanethioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
8012-5009 Screening compound: 2-({[(2-bromophenyl)formamido]methanethioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5009
2-({[(2-bromophenyl)formamido]methanethioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

8012-5009

Molecular Formula

C18H18BrN3O2S2 (C18 H18 BrN3 O2 S2)

Compound Name

2-({[(2-bromophenyl)formamido]methanethioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

2-({[(2-bromophenyl)formamido]methanethioyl}amino)-6-methyl-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

CC(CC1)Cc2c1c(C(N)=O)c(NC(NC(c(cccc1)c1Br)=O)=S)s2

InChI

InChI=1S/C18H18BrN3O2S2/c1-9-6-7-11-13(8-9)26-17(14(11)15(20)23)22-18(25)21-16(24)10-4-2-3-5-12(10)19/h2-5,9H,6-8H2,1H3,(H2,20,23)(H2,21,22,24,25)/t9-/m1/s1

InChI Key

KZRXPYXEWABASO-SECBINFHSA-N

MDL Number (MFCD)

MFCD03017925

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.185

Distribution Coefficient, logD

2.426

Water Solubility, LogSw

-3.87

Polar Surface Area

67.014

Acid Dissociation Constant (pKa)

6.72

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

8012-5009 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 8012-5009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5009?
Check Price and Availability of 8012-5009, 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 8012-5009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5009
  • 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 8012-5009 available by request