3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

C21H18ClFN2O3S — CID 55691945

IUPAC3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1N1CCCCC1=O
InChIInChI=1S/C21H18ClFN2O3S/c1-28-16-8-6-13(11-15(16)25-9-3-2-4-18(25)26)24-21(27)20-19(22)14-7-5-12(23)10-17(14)29-20/h5-8,10-11H,2-4,9H2,1H3,(H,24,27)
InChIKeyIKALEJZWMAODFO-UHFFFAOYSA-N
MW432.90 g/mol
LogP5.47
Rot. Bonds4

About 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55691945) has the molecular formula C21H18ClFN2O3S and a molecular weight of 432.90 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55691945
Molecular FormulaC21H18ClFN2O3S
Molecular Weight432.90 g/mol
Exact Mass432.07
IUPAC Name3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1N1CCCCC1=O
InChIInChI=1S/C21H18ClFN2O3S/c1-28-16-8-6-13(11-15(16)25-9-3-2-4-18(25)26)24-21(27)20-19(22)14-7-5-12(23)10-17(14)29-20/h5-8,10-11H,2-4,9H2,1H3,(H,24,27)
InChIKeyIKALEJZWMAODFO-UHFFFAOYSA-N
XLogP5.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 71935216
2,4-dichloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687863
4-bromo-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687877
3,5-dimethoxy-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7687052
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 35389984
3,4-dichloro-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7687099
5-chloro-1-(4-fluorophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide
CID 55657030
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 47031679
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-(4-methoxyphenyl)thiourea
CID 43076215
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419
ethyl N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamate
CID 7687938
2-ethoxy-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7687841

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 55691945) is 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1N1CCCCC1=O.
What is the InChIKey of 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IKALEJZWMAODFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S/c1-28-16-8-6-13(11-15(16)25-9-3-2-4-18(25)26)24-21(27)20-19(22)14-7-5-12(23)10-17(14)29-20/h5-8,10-11H,2-4,9H2,1H3,(H,24,27).
What are the key properties of 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 432.90 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55691945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).