6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one

C23H25NO4S — CID 67399288

IUPAC6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one
SMILESCCc1ccc(C(=C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)cc2)[nH]c1=O
InChIInChI=1S/C23H25NO4S/c1-2-16-6-12-22(24-23(16)26)21(14-15-3-7-18(25)13-15)17-4-8-19(9-5-17)29(27,28)20-10-11-20/h4-6,8-9,12,14-15,20H,2-3,7,10-11,13H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyCOIWVNLBFWVVKC-HNNXBMFYSA-N
MW411.52 g/mol
LogP3.67
Rot. Bonds6

About 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one

6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one (PubChem CID 67399288) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one
PubChem CID67399288
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one
SMILESCCc1ccc(C(=C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)cc2)[nH]c1=O
InChIInChI=1S/C23H25NO4S/c1-2-16-6-12-22(24-23(16)26)21(14-15-3-7-18(25)13-15)17-4-8-19(9-5-17)29(27,28)20-10-11-20/h4-6,8-9,12,14-15,20H,2-3,7,10-11,13H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyCOIWVNLBFWVVKC-HNNXBMFYSA-N
XLogP3.67
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one
CID 58452815
3-cyclopropyl-6-[(Z)-1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-1H-pyridin-2-one
CID 67399450
3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one
CID 58452681
6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67398693
3-cyclopropyl-6-[2-[(2R)-5-oxopyrrolidin-2-yl]-1-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-pyridin-2-one
CID 67398857
3-cyclopropyl-6-[1-(4-cyclopropylsulfonyl-3-methylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 67398416
3-cyclopropyl-6-[1-(4-ethylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 67400265
6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one
CID 58452463
4-[2-cyclopentyl-1-(5-methyl-6-oxo-1H-pyridin-2-yl)ethenyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 67398996
3-cyclopropyl-6-[(E)-4-hydroxy-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyridin-2-one
CID 58452675
6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one
CID 67400032
6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67399724

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one?
The IUPAC name of 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one (CID 67399288) is 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one?
The canonical SMILES for 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one is CCc1ccc(C(=C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)cc2)[nH]c1=O.
What is the InChIKey of 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one?
The InChIKey is COIWVNLBFWVVKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-2-16-6-12-22(24-23(16)26)21(14-15-3-7-18(25)13-15)17-4-8-19(9-5-17)29(27,28)20-10-11-20/h4-6,8-9,12,14-15,20H,2-3,7,10-11,13H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one?
6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one has a molecular weight of 411.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one is sourced from PubChem (CID 67399288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).