3333-3957 Screening compound: ethyl 2-[(2E)-3-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3333-3957 Screening compound: ethyl 2-[(2E)-3-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3333-3957 Screening compound: ethyl 2-[(2E)-3-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3333-3957
ethyl 2-[(2E)-3-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]prop-2-enamido]-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

3333-3957

Molecular Formula

C26H32N2O6S2 (C26 H32 N2 O6 S2)

Compound Name

ethyl 2-[(2E)-3-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[(2E)-3-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]prop-2-enamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(/C=C/c(cc2)cc(S(N3CCCCC3)(=O)=O)c2OC)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C26H32N2O6S2/c1-3-34-26(30)24-19-9-5-6-10-21(19)35-25(24)27-23(29)14-12-18-11-13-20(33-2)22(17-18)36(31,32)28-15-7-4-8-16-28/h11-14,17H,3-10,15-16H2,1-2H3,(H,27,29)

InChI Key

FVFDEPYBGIJUNB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01831242

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.68

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.983

Distribution Coefficient, logD

2.806

Water Solubility, LogSw

-4.64

Polar Surface Area

82.926

Acid Dissociation Constant (pKa)

5.23

Base Dissociation Constant (pKb)

-1.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

3333-3957 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3333-3957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3333-3957?
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What is the minimum amount of 3333-3957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3333-3957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3333-3957
  • 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 3333-3957 available by request