5310-3945 Screening compound: N-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N'-[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]thiourea

5310-3945 Screening compound: N-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N'-[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]thiourea
5310-3945 Screening compound: N-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N'-[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 5310-3945
N-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N'-[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]thiourea

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

5310-3945

Molecular Formula

C18H18N4O3S3 (C18 H18 N4 O3 S3)

Compound Name

N-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N'-[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]thiourea

IUPAC name

1-(11-dioxo-1lambda6-thiolan-3-yl)-3-{3-methyl-1-phenyl-1H-thieno[23-c]pyrazole-5-carbonyl}thiourea

SMILES

Cc(c1c2sc(C(NC(NC(CC3)CS3(=O)=O)=S)=O)c1)nn2-c1ccccc1

InChI

InChI=1S/C18H18N4O3S3/c1-11-14-9-15(27-17(14)22(21-11)13-5-3-2-4-6-13)16(23)20-18(26)19-12-7-8-28(24,25)10-12/h2-6,9,12H,7-8,10H2,1H3,(H2,19,20,23,26)/t12-/m1/s1

InChI Key

WUINHCBHKGWRQF-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD03543964

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.072

Distribution Coefficient, logD

2.072

Water Solubility, LogSw

-2.93

Polar Surface Area

77.499

Acid Dissociation Constant (pKa)

12.33

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

5310-3945 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5310-3945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5310-3945?
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What is the minimum amount of 5310-3945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5310-3945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5310-3945
  • 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 5310-3945 available by request