8016-3779 Screening compound: methyl 5-amino-6-cyano-2-methyl-7-(3-nitrophenyl)-7H-thieno[3,2-b]pyran-3-carboxylate

8016-3779 Screening compound: methyl 5-amino-6-cyano-2-methyl-7-(3-nitrophenyl)-7H-thieno[3,2-b]pyran-3-carboxylate
8016-3779 Screening compound: methyl 5-amino-6-cyano-2-methyl-7-(3-nitrophenyl)-7H-thieno[3,2-b]pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-3779
methyl 5-amino-6-cyano-2-methyl-7-(3-nitrophenyl)-7H-thieno[3,2-b]pyran-3-carboxylate

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

8016-3779

Molecular Formula

C17H13N3O5S (C17 H13 N3 O5 S)

Compound Name

methyl 5-amino-6-cyano-2-methyl-7-(3-nitrophenyl)-7H-thieno[3,2-b]pyran-3-carboxylate

IUPAC name

methyl 5-amino-6-cyano-2-methyl-7-(3-nitrophenyl)-7H-thieno[32-b]pyran-3-carboxylate

SMILES

Cc1c(C(OC)=O)c(OC(N)=C(C2c3cc([N+]([O-])=O)ccc3)C#N)c2s1

InChI

InChI=1S/C17H13N3O5S/c1-8-12(17(21)24-2)14-15(26-8)13(11(7-18)16(19)25-14)9-4-3-5-10(6-9)20(22)23/h3-6,13H,19H2,1-2H3/t13-/m0/s1

InChI Key

CZLHEORUNBZBAO-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD05855900

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.37

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.827

Distribution Coefficient, logD

2.827

Water Solubility, LogSw

-3.46

Polar Surface Area

101.552

Acid Dissociation Constant (pKa)

15.91

Base Dissociation Constant (pKb)

0.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.65

8016-3779 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 8016-3779 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-3779?
Check Price and Availability of 8016-3779, 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 8016-3779 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-3779
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-3779
  • 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 8016-3779 available by request