C258-0553 Screening compound: 1-(4-chlorobenzyl)-3-(4-chlorophenyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

C258-0553 Screening compound: 1-(4-chlorobenzyl)-3-(4-chlorophenyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
C258-0553 Screening compound: 1-(4-chlorobenzyl)-3-(4-chlorophenyl)-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 C258-0553
1-(4-chlorobenzyl)-3-(4-chlorophenyl)-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

C258-0553

Molecular Formula

C24H20Cl2N2O2S (C24 H20 Cl2 N2 O2 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(c1c(N2Cc(cc3)ccc3Cl)sc3c1CCCCC3)N(c(cc1)ccc1Cl)C2=O

InChI

InChI=1S/C24H20Cl2N2O2S/c25-16-8-6-15(7-9-16)14-27-23-21(19-4-2-1-3-5-20(19)31-23)22(29)28(24(27)30)18-12-10-17(26)11-13-18/h6-13H,1-5,14H2

InChI Key

DOYBHJMOBYIHCW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04444796

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.41

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

6.742

Distribution Coefficient, logD

6.742

Water Solubility, LogSw

-6.77

Polar Surface Area

31.359

Acid Dissociation Constant (pKa)

25.20

Base Dissociation Constant (pKb)

-9.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C258-0553 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 C258-0553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0553?
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What is the minimum amount of C258-0553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0553
  • 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 C258-0553 available by request