C241-1390 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}butanamide

C241-1390 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}butanamide
C241-1390 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C241-1390
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}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

C241-1390

Molecular Formula

C25H22N4O7S (C25 H22 N4 O7 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}butanamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-24-dioxo-1H2H3H4H-thieno[32-d]pyrimidin-3-yl}butanamide

SMILES

[O-][N+](c1cccc(CN(c2c(C(N3CCCC(NCc(cc4)cc5c4OCO5)=O)=O)scc2)C3=O)c1)=O

InChI

InChI=1S/C25H22N4O7S/c30-22(26-13-16-6-7-20-21(12-16)36-15-35-20)5-2-9-27-24(31)23-19(8-10-37-23)28(25(27)32)14-17-3-1-4-18(11-17)29(33)34/h1,3-4,6-8,10-12H,2,5,9,13-15H2,(H,26,30)

InChI Key

IFEIHFFSZQQQQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14734432

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.54

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.332

Distribution Coefficient, logD

3.332

Water Solubility, LogSw

-3.67

Polar Surface Area

107.232

Acid Dissociation Constant (pKa)

14.52

Base Dissociation Constant (pKb)

0.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

C241-1390 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 C241-1390 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C241-1390?
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What is the minimum amount of C241-1390 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C241-1390
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C241-1390
  • 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 C241-1390 available by request