8017-1111 Screening compound: 2-amino-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

8017-1111 Screening compound: 2-amino-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
8017-1111 Screening compound: 2-amino-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1111
2-amino-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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

8017-1111

Molecular Formula

C25H24N8O3S2 (C25 H24 N8 O3 S2)

Compound Name

2-amino-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

2-amino-77-dimethyl-4-(4-{[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]methyl}thiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(N(c2cc([N+]([O-])=O)ccc2)C(N)=C(C2c3cc(CSc4nnnn4C)cs3)C#N)=C2C1=O

InChI

InChI=1S/C25H24N8O3S2/c1-25(2)9-18-22(19(34)10-25)21(20-7-14(12-37-20)13-38-24-28-29-30-31(24)3)17(11-26)23(27)32(18)15-5-4-6-16(8-15)33(35)36/h4-8,12,21H,9-10,13,27H2,1-3H3/t21-/m0/s1

InChI Key

JNVKWWRXCZEZLG-NRFANRHFSA-N

MDL Number (MFCD)

MFCD06014153

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.65

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.079

Distribution Coefficient, logD

3.079

Water Solubility, LogSw

-3.39

Polar Surface Area

126.849

Acid Dissociation Constant (pKa)

15.61

Base Dissociation Constant (pKb)

-1.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

References: we are preparing a list of scientific research reports with 8017-1111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1111?
Check Price and Availability of 8017-1111, 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 8017-1111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1111
  • 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 8017-1111 available by request