6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one

C22H24ClNO3S — CID 58452463

IUPAC6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one
SMILESCc1ccc(/C(=C/[C@H]2CCC(=O)C2)c2ccc(SCCCO)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C22H24ClNO3S/c1-14-3-7-20(24-22(14)27)18(12-15-4-6-17(26)11-15)16-5-8-21(19(23)13-16)28-10-2-9-25/h3,5,7-8,12-13,15,25H,2,4,6,9-11H2,1H3,(H,24,27)/b18-12+/t15-/m0/s1
InChIKeyNNUZIUHBCFCZHA-BRFSQIRFSA-N
MW417.96 g/mol
LogP4.61
Rot. Bonds7

About 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one

6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one (PubChem CID 58452463) has the molecular formula C22H24ClNO3S and a molecular weight of 417.96 g/mol. Its IUPAC name is 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one
PubChem CID58452463
Molecular FormulaC22H24ClNO3S
Molecular Weight417.96 g/mol
Exact Mass417.12
IUPAC Name6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one
SMILESCc1ccc(/C(=C/[C@H]2CCC(=O)C2)c2ccc(SCCCO)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C22H24ClNO3S/c1-14-3-7-20(24-22(14)27)18(12-15-4-6-17(26)11-15)16-5-8-21(19(23)13-16)28-10-2-9-25/h3,5,7-8,12-13,15,25H,2,4,6,9-11H2,1H3,(H,24,27)/b18-12+/t15-/m0/s1
InChIKeyNNUZIUHBCFCZHA-BRFSQIRFSA-N
XLogP4.61
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67398693
6-[1-(3-chloro-4-ethoxyphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one
CID 67397905
3-chloro-6-[(E)-1-(3-methyl-4-methylsulfanylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452498
3-cyclopropyl-6-[(Z)-1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-1H-pyridin-2-one
CID 67399450
6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one
CID 67399288
3-chloro-6-[(E)-2-[(2R)-5-oxopyrrolidin-2-yl]-1-(4-propan-2-ylphenyl)ethenyl]-1H-pyridin-2-one
CID 58452554
3-chloro-6-[(Z)-2-[(2R)-5-oxopyrrolidin-2-yl]-1-(4-propan-2-ylphenyl)ethenyl]-1H-pyridin-2-one
CID 58452373
3-chloro-6-[(E)-1-(3-chloro-4-propan-2-yloxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452824
4-[2-cyclopentyl-1-(5-methyl-6-oxo-1H-pyridin-2-yl)ethenyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 67398996
6-[C-(3-chloro-4-methylsulfanylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one
CID 123924685
6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67400445
6-[1-(3-chloro-4-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67400809

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one?
The IUPAC name of 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one (CID 58452463) is 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one is Cc1ccc(/C(=C/[C@H]2CCC(=O)C2)c2ccc(SCCCO)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one?
The InChIKey is NNUZIUHBCFCZHA-BRFSQIRFSA-N. The full InChI is InChI=1S/C22H24ClNO3S/c1-14-3-7-20(24-22(14)27)18(12-15-4-6-17(26)11-15)16-5-8-21(19(23)13-16)28-10-2-9-25/h3,5,7-8,12-13,15,25H,2,4,6,9-11H2,1H3,(H,24,27)/b18-12+/t15-/m0/s1.
What are the key properties of 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one?
6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one has a molecular weight of 417.96 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 58452463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).