V012-3133 Screening compound: [4-(2-isopropyl-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)piperazino](4-nitrophenyl)methanone

V012-3133 Screening compound: [4-(2-isopropyl-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)piperazino](4-nitrophenyl)methanone
V012-3133 Screening compound: [4-(2-isopropyl-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)piperazino](4-nitrophenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound V012-3133
[4-(2-isopropyl-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)piperazino](4-nitrophenyl)methanone

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

V012-3133

Molecular Formula

C25H29N5O3S (C25 H29 N5 O3 S)

Compound Name

[4-(2-isopropyl-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)piperazino](4-nitrophenyl)methanone

IUPAC name

11-methyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]-5-(propan-2-yl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraene

SMILES

CC(C)c1nc(N(CC2)CCN2C(c(cc2)ccc2[N+]([O-])=O)=O)c(c(CCC(C)C2)c2s2)c2n1

InChI

InChI=1S/C25H29N5O3S/c1-15(2)22-26-23(21-19-9-4-16(3)14-20(19)34-24(21)27-22)28-10-12-29(13-11-28)25(31)17-5-7-18(8-6-17)30(32)33/h5-8,15-16H,4,9-14H2,1-3H3/t16-/m1/s1

InChI Key

BGHLPXQCNNEDSZ-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD19845349

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

479.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.782

Distribution Coefficient, logD

5.429

Water Solubility, LogSw

-5.74

Polar Surface Area

73.058

Acid Dissociation Constant (pKa)

22.46

Base Dissociation Constant (pKb)

7.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

V012-3133 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 V012-3133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V012-3133?
Check Price and Availability of V012-3133, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V012-3133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V012-3133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V012-3133
  • 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 V012-3133 available by request