6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one

C19H21ClN2O2S — CID 123924685

IUPAC6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one
SMILESCSc1ccc(C(=NOC2CCCC2)c2ccc(C)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C19H21ClN2O2S/c1-12-7-9-16(21-19(12)23)18(22-24-14-5-3-4-6-14)13-8-10-17(25-2)15(20)11-13/h7-11,14H,3-6H2,1-2H3,(H,21,23)
InChIKeyFUMCNYKNXQWLQG-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.77
Rot. Bonds5

About 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one

6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one (PubChem CID 123924685) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one
PubChem CID123924685
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one
SMILESCSc1ccc(C(=NOC2CCCC2)c2ccc(C)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C19H21ClN2O2S/c1-12-7-9-16(21-19(12)23)18(22-24-14-5-3-4-6-14)13-8-10-17(25-2)15(20)11-13/h7-11,14H,3-6H2,1-2H3,(H,21,23)
InChIKeyFUMCNYKNXQWLQG-UHFFFAOYSA-N
XLogP4.77
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one
CID 58452257
6-[1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethyl]-3-methyl-1H-pyridin-2-one
CID 58452794
3-chloro-6-[(E)-1-(3-methyl-4-methylsulfanylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452498
6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one
CID 58452463
(2Z)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetic acid
CID 86620910
3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide
CID 143388144
methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate
CID 87416797
1-(3-chloro-4-cyclopentylsulfanylphenyl)ethanone
CID 63114858
6-[(E)-1-(3-chloro-4-cyclopentyloxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 58452857
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanone
CID 55223975
ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
CID 67191294
N-(3-chloro-4-methylsulfanylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 71865261

Frequently Asked Questions

What is the IUPAC name of 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one?
The IUPAC name of 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one (CID 123924685) is 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one is CSc1ccc(C(=NOC2CCCC2)c2ccc(C)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one?
The InChIKey is FUMCNYKNXQWLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-12-7-9-16(21-19(12)23)18(22-24-14-5-3-4-6-14)13-8-10-17(25-2)15(20)11-13/h7-11,14H,3-6H2,1-2H3,(H,21,23).
What are the key properties of 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one?
6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one has a molecular weight of 376.91 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 123924685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).