3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide

C16H16ClFN2O2S — CID 18157083

IUPAC3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCC(=O)N1CCCC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H16ClFN2O2S/c17-14-11-4-3-10(18)9-12(11)23-15(14)16(22)19-6-5-13(21)20-7-1-2-8-20/h3-4,9H,1-2,5-8H2,(H,19,22)
InChIKeyVEVJKWFBJYUMRS-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.44
Rot. Bonds4

About 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 18157083) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID18157083
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC Name3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCC(=O)N1CCCC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H16ClFN2O2S/c17-14-11-4-3-10(18)9-12(11)23-15(14)16(22)19-6-5-13(21)20-7-1-2-8-20/h3-4,9H,1-2,5-8H2,(H,19,22)
InChIKeyVEVJKWFBJYUMRS-UHFFFAOYSA-N
XLogP3.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569247
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-N'-(cyclopropanecarbonyl)-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 26586793
3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 66170210
5-fluoro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115673246
4-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 47250876
5-fluoro-2-hydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115681921
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 47084163
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide (CID 18157083) is 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide is O=C(NCCC(=O)N1CCCC1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VEVJKWFBJYUMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c17-14-11-4-3-10(18)9-12(11)23-15(14)16(22)19-6-5-13(21)20-7-1-2-8-20/h3-4,9H,1-2,5-8H2,(H,19,22).
What are the key properties of 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 354.83 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18157083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).