8012-2271 Screening compound: methyl 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-methoxyphenyl)formamido]propanoate

8012-2271 Screening compound: methyl 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-methoxyphenyl)formamido]propanoate
8012-2271 Screening compound: methyl 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-methoxyphenyl)formamido]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-2271
methyl 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-methoxyphenyl)formamido]propanoate

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

8012-2271

Molecular Formula

C22H22F3N3O4S (C22 H22 F3 N3 O4 S)

Compound Name

methyl 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-methoxyphenyl)formamido]propanoate

IUPAC name

methyl 2-[(3-cyano-6-methyl-4567-tetrahydro-1-benzothiophen-2-yl)amino]-333-trifluoro-2-[(4-methoxyphenyl)formamido]propanoate

SMILES

CC(CC1)Cc2c1c(C#N)c(NC(C(F)(F)F)(C(OC)=O)NC(c(cc1)ccc1OC)=O)s2

InChI

InChI=1S/C22H22F3N3O4S/c1-12-4-9-15-16(11-26)19(33-17(15)10-12)28-21(20(30)32-3,22(23,24)25)27-18(29)13-5-7-14(31-2)8-6-13/h5-8,12,28H,4,9-10H2,1-3H3,(H,27,29)

InChI Key

ZFCITWKNLVIIOT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02934296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.798

Distribution Coefficient, logD

3.886

Water Solubility, LogSw

-4.66

Polar Surface Area

79.016

Acid Dissociation Constant (pKa)

6.23

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.90

8012-2271 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 8012-2271 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-2271?
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What is the minimum amount of 8012-2271 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-2271
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-2271
  • 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 8012-2271 available by request