3772-0004 Screening compound: ethyl 6-ethyl-2-(3-methyl-4-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3772-0004 Screening compound: ethyl 6-ethyl-2-(3-methyl-4-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3772-0004 Screening compound: ethyl 6-ethyl-2-(3-methyl-4-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3772-0004
ethyl 6-ethyl-2-(3-methyl-4-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

3772-0004

Molecular Formula

C21H24N2O5S (C21 H24 N2 O5 S)

Compound Name

ethyl 6-ethyl-2-(3-methyl-4-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 6-ethyl-2-(3-methyl-4-nitrobenzamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(CC1)Cc2c1c(C(OCC)=O)c(NC(c(cc1)cc(C)c1[N+]([O-])=O)=O)s2

InChI

InChI=1S/C21H24N2O5S/c1-4-13-6-8-15-17(11-13)29-20(18(15)21(25)28-5-2)22-19(24)14-7-9-16(23(26)27)12(3)10-14/h7,9-10,13H,4-6,8,11H2,1-3H3,(H,22,24)/t13-/m1/s1

InChI Key

SWQZUTJVKKCBHN-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD02928182

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.537

Distribution Coefficient, logD

1.193

Water Solubility, LogSw

-5.55

Polar Surface Area

76.879

Acid Dissociation Constant (pKa)

3.06

Base Dissociation Constant (pKb)

-5.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

3772-0004 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 3772-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3772-0004?
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What is the minimum amount of 3772-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3772-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3772-0004
  • 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 3772-0004 available by request