1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide

C17H17ClN2O2S — CID 135074226

IUPAC1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide
SMILESCS(=O)(=NC(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccccn1
InChIInChI=1S/C17H17ClN2O2S/c1-23(22,15-5-2-3-12-19-15)20-16(21)17(10-4-11-17)13-6-8-14(18)9-7-13/h2-3,5-9,12H,4,10-11H2,1H3
InChIKeyOTRKCBPOVOYFID-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.84
Rot. Bonds3

About 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide

1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide (PubChem CID 135074226) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide
PubChem CID135074226
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide
SMILESCS(=O)(=NC(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccccn1
InChIInChI=1S/C17H17ClN2O2S/c1-23(22,15-5-2-3-12-19-15)20-16(21)17(10-4-11-17)13-6-8-14(18)9-7-13/h2-3,5-9,12H,4,10-11H2,1H3
InChIKeyOTRKCBPOVOYFID-UHFFFAOYSA-N
XLogP3.84
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide (CID 135074226) is 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide is CS(=O)(=NC(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccccn1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide?
The InChIKey is OTRKCBPOVOYFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-23(22,15-5-2-3-12-19-15)20-16(21)17(10-4-11-17)13-6-8-14(18)9-7-13/h2-3,5-9,12H,4,10-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide?
1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide has a molecular weight of 348.86 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)cyclobutane-1-carboxamide is sourced from PubChem (CID 135074226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).