4112-4212 Screening compound: ethyl 2-({2-[(3-allyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5-phenyl-3-thiophenecarboxylate

4112-4212 Screening compound: ethyl 2-({2-[(3-allyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5-phenyl-3-thiophenecarboxylate
4112-4212 Screening compound: ethyl 2-({2-[(3-allyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5-phenyl-3-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-4212
ethyl 2-({2-[(3-allyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5-phenyl-3-thiophenecarboxylate

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

4112-4212

Molecular Formula

C27H25N3O4S3 (C27 H25 N3 O4 S3)

Compound Name

ethyl 2-({2-[(3-allyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5-phenyl-3-thiophenecarboxylate

IUPAC name

ethyl 2-(2-{[12-oxo-11-(prop-2-en-1-yl)-7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)9-trien-10-yl]sulfanyl}acetamido)-5-phenylthiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSC(N2CC=C)=Nc(sc3c4CCC3)c4C2=O)=O)sc(-c2ccccc2)c1)=O

InChI

InChI=1S/C27H25N3O4S3/c1-3-13-30-25(32)22-17-11-8-12-19(17)36-24(22)29-27(30)35-15-21(31)28-23-18(26(33)34-4-2)14-20(37-23)16-9-6-5-7-10-16/h3,5-7,9-10,14H,1,4,8,11-13,15H2,2H3,(H,28,31)

InChI Key

NUQMKHAXOROTPB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02330479

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.71

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.957

Distribution Coefficient, logD

5.950

Water Solubility, LogSw

-5.48

Polar Surface Area

69.636

Acid Dissociation Constant (pKa)

9.19

Base Dissociation Constant (pKb)

-4.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

4112-4212 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4112-4212 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-4212?
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What is the minimum amount of 4112-4212 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-4212
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-4212
  • 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 4112-4212 available by request