D581-0029 Screening compound: ethyl 4-({2-[(methylamino)carbonyl]-1,1-dioxo-1H-1-benzothiophen-3-yl}amino)benzoate

D581-0029 Screening compound: ethyl 4-({2-[(methylamino)carbonyl]-1,1-dioxo-1H-1-benzothiophen-3-yl}amino)benzoate
D581-0029 Screening compound: ethyl 4-({2-[(methylamino)carbonyl]-1,1-dioxo-1H-1-benzothiophen-3-yl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D581-0029
ethyl 4-({2-[(methylamino)carbonyl]-1,1-dioxo-1H-1-benzothiophen-3-yl}amino)benzoate

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

D581-0029

Molecular Formula

C19H18N2O5S (C19 H18 N2 O5 S)

Compound Name

ethyl 4-({2-[(methylamino)carbonyl]-1,1-dioxo-1H-1-benzothiophen-3-yl}amino)benzoate

IUPAC name

ethyl 4-{[2-(methylcarbamoyl)-11-dioxo-1lambda6-benzothiophen-3-yl]amino}benzoate

SMILES

CCOC(c(cc1)ccc1NC(c1c2cccc1)=C(C(NC)=O)S2(=O)=O)=O

InChI

InChI=1S/C19H18N2O5S/c1-3-26-19(23)12-8-10-13(11-9-12)21-16-14-6-4-5-7-15(14)27(24,25)17(16)18(22)20-2/h4-11,21H,3H2,1-2H3,(H,20,22)

InChI Key

XBXQUVWTGHSMBO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833822

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.305

Distribution Coefficient, logD

0.416

Water Solubility, LogSw

-2.92

Polar Surface Area

84.206

Acid Dissociation Constant (pKa)

5.52

Base Dissociation Constant (pKb)

-2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

D581-0029 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 D581-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D581-0029?
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What is the minimum amount of D581-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D581-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D581-0029
  • 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 D581-0029 available by request