C761-1077 Screening compound: N~1~-(2,4-dimethoxyphenyl)-N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-1-adamantanecarboxamide

C761-1077 Screening compound: N~1~-(2,4-dimethoxyphenyl)-N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-1-adamantanecarboxamide
C761-1077 Screening compound: N~1~-(2,4-dimethoxyphenyl)-N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-1-adamantanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C761-1077
N~1~-(2,4-dimethoxyphenyl)-N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-1-adamantanecarboxamide

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

C761-1077

Molecular Formula

C23H29NO5S (C23 H29 NO5 S)

Compound Name

N~1~-(2,4-dimethoxyphenyl)-N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-1-adamantanecarboxamide

IUPAC name

N-(24-dimethoxyphenyl)-N-(11-dioxo-23-dihydro-1lambda6-thiophen-3-yl)adamantane-1-carboxamide

SMILES

COc(cc1)cc(OC)c1N(C(C1)C=CS1(=O)=O)C(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C23H29NO5S/c1-28-19-3-4-20(21(10-19)29-2)24(18-5-6-30(26,27)14-18)22(25)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-6,10,15-18H,7-9,11-14H2,1-2H3/t15?,16?,17?,18-,23?/m0/s1

InChI Key

UVXIULCXRQVPPE-WMVQRKQLSA-N

MDL Number (MFCD)

MFCD05898742

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.071

Distribution Coefficient, logD

4.071

Water Solubility, LogSw

-4.38

Polar Surface Area

58.286

Acid Dissociation Constant (pKa)

21.46

Base Dissociation Constant (pKb)

-2.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.90

C761-1077 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C761-1077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C761-1077?
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What is the minimum amount of C761-1077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C761-1077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C761-1077
  • 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 C761-1077 available by request