3389-0414 Screening compound: 4,5-dimethyl 2-{6-ethoxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate

3389-0414 Screening compound: 4,5-dimethyl 2-{6-ethoxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate
3389-0414 Screening compound: 4,5-dimethyl 2-{6-ethoxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3389-0414
4,5-dimethyl 2-{6-ethoxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-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

3389-0414

Molecular Formula

C30H29NO7S3 (C30 H29 NO7 S3)

Compound Name

4,5-dimethyl 2-{6-ethoxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-dimethyl 2-{6-ethoxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-22-dimethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene}-2H-13-dithiole-45-dicarboxylate

SMILES

CCOc(cc1)cc(C(C(C2(C)C)=S)=C3SC(C(OC)=O)=C(C(OC)=O)S3)c1N2C(/C=C/c(cc1)ccc1OC)=O

InChI

InChI=1S/C30H29NO7S3/c1-7-38-19-13-14-21-20(16-19)23(29-40-24(27(33)36-5)25(41-29)28(34)37-6)26(39)30(2,3)31(21)22(32)15-10-17-8-11-18(35-4)12-9-17/h8-16H,7H2,1-6H3

InChI Key

HJALSARBBKGMKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01079437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

611.76

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.243

Distribution Coefficient, logD

6.243

Water Solubility, LogSw

-5.62

Polar Surface Area

70.922

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

3389-0414 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3389-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3389-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3389-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3389-0414
  • 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 3389-0414 available by request