C604-0002 Screening compound: 4-[2-{[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(2-hydroxyethyl)butanamide

C604-0002 Screening compound: 4-[2-{[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(2-hydroxyethyl)butanamide
C604-0002 Screening compound: 4-[2-{[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(2-hydroxyethyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C604-0002
4-[2-{[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(2-hydroxyethyl)butanamide

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

C604-0002

Molecular Formula

C24H23FN4O4S2 (C24 H23 FN4 O4 S2)

Compound Name

4-[2-{[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(2-hydroxyethyl)butanamide

IUPAC name

4-[4-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-6-oxo-8-thia-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)31012-pentaen-5-yl]-N-(2-hydroxyethyl)butanamide

SMILES

OCCNC(CCCN(C1=O)C(SCC(Nc(cccc2)c2F)=O)=Nc2c1sc1c2cccc1)=O

InChI

InChI=1S/C24H23FN4O4S2/c25-16-7-2-3-8-17(16)27-20(32)14-34-24-28-21-15-6-1-4-9-18(15)35-22(21)23(33)29(24)12-5-10-19(31)26-11-13-30/h1-4,6-9,30H,5,10-14H2,(H,26,31)(H,27,32)

InChI Key

PEBPJEGNSXLAEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14775108

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.836

Distribution Coefficient, logD

1.836

Water Solubility, LogSw

-2.32

Polar Surface Area

87.936

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

0.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with C604-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C604-0002?
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What is the minimum amount of C604-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C604-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C604-0002
  • 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 C604-0002 available by request