3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide

C13H12ClNO3S2 — CID 2810899

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3S2/c14-11-9-3-1-2-4-10(9)19-12(11)13(16)15-8-5-6-20(17,18)7-8/h1-4,8H,5-7H2,(H,15,16)
InChIKeyZPEXOIAHISDPHU-UHFFFAOYSA-N
MW329.83 g/mol
LogP2.47
Rot. Bonds2

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 2810899) has the molecular formula C13H12ClNO3S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID2810899
Molecular FormulaC13H12ClNO3S2
Molecular Weight329.83 g/mol
Exact Mass328.99
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3S2/c14-11-9-3-1-2-4-10(9)19-12(11)13(16)15-8-5-6-20(17,18)7-8/h1-4,8H,5-7H2,(H,15,16)
InChIKeyZPEXOIAHISDPHU-UHFFFAOYSA-N
XLogP2.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2853923
3-chloro-N-cyclopropyl-6-methyl-1-benzothiophene-2-carboxamide
CID 903260
3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
3-chloro-N-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 2329285
N-(2-amino-2-oxoethyl)-3-chloro-6-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 2464066
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 4589326
3,6-Dichloro-N-cyclopropylbenzo[b]thiophene-2-carboxamide
CID 9079896
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
3-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 662244
3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide
CID 874448
3-chloro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 1080680
4-chloro-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-thienylmethyl)benzamide
CID 2944957

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide (CID 2810899) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZPEXOIAHISDPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S2/c14-11-9-3-1-2-4-10(9)19-12(11)13(16)15-8-5-6-20(17,18)7-8/h1-4,8H,5-7H2,(H,15,16).
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 329.83 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2810899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).