4491-0362 Screening compound: 3,4-dimethyl 2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

4491-0362 Screening compound: 3,4-dimethyl 2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
4491-0362 Screening compound: 3,4-dimethyl 2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4491-0362
3,4-dimethyl 2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

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

4491-0362

Molecular Formula

C18H23NO5S (C18 H23 NO5 S)

Compound Name

3,4-dimethyl 2-cyclohexaneamido-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

IUPAC name

34-dimethyl 2-cyclohexaneamido-4H5H6H-cyclopenta[b]thiophene-34-dicarboxylate

SMILES

COC(C(CC1)c2c1sc(NC(C1CCCCC1)=O)c2C(OC)=O)=O

InChI

InChI=1S/C18H23NO5S/c1-23-17(21)11-8-9-12-13(11)14(18(22)24-2)16(25-12)19-15(20)10-6-4-3-5-7-10/h10-11H,3-9H2,1-2H3,(H,19,20)/t11-/m0/s1

InChI Key

NWXDGZLXHUHIRT-NSHDSACASA-N

MDL Number (MFCD)

MFCD02079489

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.178

Distribution Coefficient, logD

0.901

Water Solubility, LogSw

-3.43

Polar Surface Area

65.950

Acid Dissociation Constant (pKa)

5.12

Base Dissociation Constant (pKb)

-5.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.10

4491-0362 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 4491-0362 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4491-0362?
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What is the minimum amount of 4491-0362 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4491-0362
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4491-0362
  • 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 4491-0362 available by request