C258-0360 Screening compound: benzyl 2-[3-(4-ethylphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetate

C258-0360 Screening compound: benzyl 2-[3-(4-ethylphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetate
C258-0360 Screening compound: benzyl 2-[3-(4-ethylphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0360
benzyl 2-[3-(4-ethylphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetate

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

C258-0360

Molecular Formula

C27H26N2O4S (C27 H26 N2 O4 S)

Compound Name

benzyl 2-[3-(4-ethylphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetate

IUPAC name

benzyl 2-[4-(4-ethylphenyl)-35-dioxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-6-yl]acetate

SMILES

CCc(cc1)ccc1N(C(c1c(N2CC(OCc3ccccc3)=O)sc3c1CCCC3)=O)C2=O

InChI

InChI=1S/C27H26N2O4S/c1-2-18-12-14-20(15-13-18)29-25(31)24-21-10-6-7-11-22(21)34-26(24)28(27(29)32)16-23(30)33-17-19-8-4-3-5-9-19/h3-5,8-9,12-15H,2,6-7,10-11,16-17H2,1H3

InChI Key

TXKJESKFFBMKOF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736763

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.689

Distribution Coefficient, logD

5.689

Water Solubility, LogSw

-5.39

Polar Surface Area

51.562

Acid Dissociation Constant (pKa)

21.54

Base Dissociation Constant (pKb)

-9.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

C258-0360 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C258-0360 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0360?
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What is the minimum amount of C258-0360 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0360
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0360
  • 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 C258-0360 available by request