6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one

C27H37ClN2OS — CID 67400032

IUPAC6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one
SMILESCCc1ccc(C(=CC2CCCC2)c2ccc(SCCCN(CC)CC)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C27H37ClN2OS/c1-4-21-12-14-25(29-27(21)31)23(18-20-10-7-8-11-20)22-13-15-26(24(28)19-22)32-17-9-16-30(5-2)6-3/h12-15,18-20H,4-11,16-17H2,1-3H3,(H,29,31)
InChIKeyWYTGEUXUQMIJQV-UHFFFAOYSA-N
MW473.13 g/mol
LogP7.04
Rot. Bonds11

About 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one

6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one (PubChem CID 67400032) has the molecular formula C27H37ClN2OS and a molecular weight of 473.13 g/mol. Its IUPAC name is 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one
PubChem CID67400032
Molecular FormulaC27H37ClN2OS
Molecular Weight473.13 g/mol
Exact Mass472.23
IUPAC Name6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one
SMILESCCc1ccc(C(=CC2CCCC2)c2ccc(SCCCN(CC)CC)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C27H37ClN2OS/c1-4-21-12-14-25(29-27(21)31)23(18-20-10-7-8-11-20)22-13-15-26(24(28)19-22)32-17-9-16-30(5-2)6-3/h12-15,18-20H,4-11,16-17H2,1-3H3,(H,29,31)
InChIKeyWYTGEUXUQMIJQV-UHFFFAOYSA-N
XLogP7.04
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.13
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-1-[3-chloro-4-(3-hydroxypropylsulfanyl)phenyl]-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-methyl-1H-pyridin-2-one
CID 58452463
6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67398693
6-[(E)-1-[3-chloro-4-[3-(ethylamino)propoxy]phenyl]-2-cyclopentylethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 58452471
6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one
CID 67399288
6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67399724
3-chloro-6-[(E)-1-(3-methyl-4-methylsulfanylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452498
4-[2-cyclopentyl-1-(5-methyl-6-oxo-1H-pyridin-2-yl)ethenyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 67398996
[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol
CID 81159576
1-(3-chloro-4-pentylsulfanylphenyl)ethanone
CID 107750428
3-chloro-6-[(E)-2-[(2R)-5-oxopyrrolidin-2-yl]-1-(4-propan-2-ylphenyl)ethenyl]-1H-pyridin-2-one
CID 58452554
6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67400445
3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452440

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one?
The IUPAC name of 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one (CID 67400032) is 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one?
The canonical SMILES for 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one is CCc1ccc(C(=CC2CCCC2)c2ccc(SCCCN(CC)CC)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one?
The InChIKey is WYTGEUXUQMIJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN2OS/c1-4-21-12-14-25(29-27(21)31)23(18-20-10-7-8-11-20)22-13-15-26(24(28)19-22)32-17-9-16-30(5-2)6-3/h12-15,18-20H,4-11,16-17H2,1-3H3,(H,29,31).
What are the key properties of 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one?
6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one has a molecular weight of 473.13 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one is sourced from PubChem (CID 67400032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).