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

C13H12ClNO3S2 — CID 7047579

IUPAC3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCS(=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)/t8-/m0/s1
InChIKeyZPEXOIAHISDPHU-QMMMGPOBSA-N
MW329.83 g/mol
LogP2.47
Rot. Bonds2

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

3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 7047579) has the molecular formula C13H12ClNO3S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID7047579
Molecular FormulaC13H12ClNO3S2
Molecular Weight329.83 g/mol
Exact Mass328.99
IUPAC Name3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCS(=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)/t8-/m0/s1
InChIKeyZPEXOIAHISDPHU-QMMMGPOBSA-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-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-benzothiophene-2-carboxamide
CID 2973977
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666683
N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 3677933
2-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 42580894
3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 889632
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-(2,6-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42650194
1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
CID 2837015
3-amino-N-(1,1-dioxothiolan-3-yl)thieno[2,3-c]pyridine-2-carboxamide
CID 114289098
N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylthiophene-2-carboxamide
CID 95574609
3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 18817746
3-chloro-N-cyclopentyloxy-1-benzothiophene-2-carboxamide
CID 83201945

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide (CID 7047579) is 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZPEXOIAHISDPHU-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7047579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).