C258-0541 Screening compound: 3-(3,4-dimethylphenyl)-1-(4-methylbenzyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

C258-0541 Screening compound: 3-(3,4-dimethylphenyl)-1-(4-methylbenzyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
C258-0541 Screening compound: 3-(3,4-dimethylphenyl)-1-(4-methylbenzyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0541
3-(3,4-dimethylphenyl)-1-(4-methylbenzyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

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

C258-0541

Molecular Formula

C27H28N2O2S (C27 H28 N2 O2 S)

Compound Name

3-(3,4-dimethylphenyl)-1-(4-methylbenzyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

IUPAC name

4-(34-dimethylphenyl)-6-[(4-methylphenyl)methyl]-8-thia-46-diazatricyclo[7.5.0.0^{27}]tetradeca-1(9)2(7)-diene-35-dione

SMILES

Cc1ccc(CN(c(sc2c3CCCCC2)c3C(N2c3cc(C)c(C)cc3)=O)C2=O)cc1

InChI

InChI=1S/C27H28N2O2S/c1-17-9-12-20(13-10-17)16-28-26-24(22-7-5-4-6-8-23(22)32-26)25(30)29(27(28)31)21-14-11-18(2)19(3)15-21/h9-15H,4-8,16H2,1-3H3

InChI Key

WMYXOAYPXIFNPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736879

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.6

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.108

Distribution Coefficient, logD

7.108

Water Solubility, LogSw

-5.53

Polar Surface Area

31.359

Acid Dissociation Constant (pKa)

25.20

Base Dissociation Constant (pKb)

-8.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C258-0541 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 C258-0541 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C258-0541 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0541
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0541
  • 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 C258-0541 available by request