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

C13H10ClNO2S2 — CID 889632

IUPAC3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCSC1=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H10ClNO2S2/c14-10-7-3-1-2-4-9(7)19-11(10)12(16)15-8-5-6-18-13(8)17/h1-4,8H,5-6H2,(H,15,16)/t8-/m0/s1
InChIKeyFEZBSRYXIXYEHI-QMMMGPOBSA-N
MW311.81 g/mol
LogP3.32
Rot. Bonds2

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

3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 889632) has the molecular formula C13H10ClNO2S2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID889632
Molecular FormulaC13H10ClNO2S2
Molecular Weight311.81 g/mol
Exact Mass310.98
IUPAC Name3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCSC1=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H10ClNO2S2/c14-10-7-3-1-2-4-9(7)19-11(10)12(16)15-8-5-6-18-13(8)17/h1-4,8H,5-6H2,(H,15,16)/t8-/m0/s1
InChIKeyFEZBSRYXIXYEHI-QMMMGPOBSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 7047579
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4012468
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-cyclopentyloxy-1-benzothiophene-2-carboxamide
CID 83201945
3-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-benzothiophene-2-carboxamide
CID 1250772
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-benzothiophene-2-carboxamide
CID 2973977
1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
CID 2837015
3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
CID 923362
N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 3677933
3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide
CID 111661150
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2803219

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide (CID 889632) is 3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CCSC1=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is FEZBSRYXIXYEHI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H10ClNO2S2/c14-10-7-3-1-2-4-9(7)19-11(10)12(16)15-8-5-6-18-13(8)17/h1-4,8H,5-6H2,(H,15,16)/t8-/m0/s1.
What are the key properties of 3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 3.32, 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)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 889632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).