V031-0457 Screening compound: N~1~-(tert-butyl)-4-(2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide

V031-0457 Screening compound: N~1~-(tert-butyl)-4-(2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide
V031-0457 Screening compound: N~1~-(tert-butyl)-4-(2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V031-0457
N~1~-(tert-butyl)-4-(2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide

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

V031-0457

Molecular Formula

C21H31N5OS (C21 H31 N5 OS)

Compound Name

N~1~-(tert-butyl)-4-(2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide

IUPAC name

N-tert-butyl-4-{5-ethyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-yl}piperazine-1-carboxamide

SMILES

CCc1nc(N(CC2)CCN2C(NC(C)(C)C)=O)c(c(CCCC2)c2s2)c2n1

InChI

InChI=1S/C21H31N5OS/c1-5-16-22-18(17-14-8-6-7-9-15(14)28-19(17)23-16)25-10-12-26(13-11-25)20(27)24-21(2,3)4/h5-13H2,1-4H3,(H,24,27)

InChI Key

YUBNKDOKQILUPC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19846053

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

401.58

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.997

Distribution Coefficient, logD

4.567

Water Solubility, LogSw

-4.76

Polar Surface Area

49.905

Acid Dissociation Constant (pKa)

16.58

Base Dissociation Constant (pKb)

7.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

V031-0457 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with V031-0457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V031-0457?
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What is the minimum amount of V031-0457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V031-0457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V031-0457
  • 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 V031-0457 available by request