8017-1110 Screening compound: 6-amino-3-methyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-yl cyanide

8017-1110 Screening compound: 6-amino-3-methyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-yl cyanide
8017-1110 Screening compound: 6-amino-3-methyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1110
6-amino-3-methyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-yl cyanide

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

8017-1110

Molecular Formula

C15H14N8OS2 (C15 H14 N8 OS2)

Compound Name

6-amino-3-methyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-yl cyanide

IUPAC name

6-amino-3-methyl-4-(4-{[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]methyl}thiophen-2-yl)-2H4H-pyrano[23-c]pyrazole-5-carbonitrile

SMILES

Cc1c(C(c2cc(CSc3nnnn3C)cs2)C(C#N)=C(N)O2)c2n[nH]1

InChI

InChI=1S/C15H14N8OS2/c1-7-11-12(9(4-16)13(17)24-14(11)19-18-7)10-3-8(5-25-10)6-26-15-20-21-22-23(15)2/h3,5,12H,6,17H2,1-2H3,(H,18,19)/t12-/m0/s1

InChI Key

XWPQYACWYOAVNQ-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD06014152

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.436

Distribution Coefficient, logD

1.436

Water Solubility, LogSw

-2.07

Polar Surface Area

111.641

Acid Dissociation Constant (pKa)

14.83

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.67

8017-1110 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 8017-1110 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-1110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1110
  • 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 8017-1110 available by request