2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C20H23ClN2O2S — CID 12005016

IUPAC2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H23ClN2O2S/c1-23-17-11-15(21)7-8-16(17)18(12-20(23)25)26-13-19(24)22-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H,22,24)
InChIKeyOWHOHZXYHWMRGN-UHFFFAOYSA-N
MW390.94 g/mol
LogP4.29
Rot. Bonds6

About 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 12005016) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID12005016
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccc(Cl)cc21
InChIInChI=1S/C20H23ClN2O2S/c1-23-17-11-15(21)7-8-16(17)18(12-20(23)25)26-13-19(24)22-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H,22,24)
InChIKeyOWHOHZXYHWMRGN-UHFFFAOYSA-N
XLogP4.29
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-{2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl} thiocarbamate
CID 812203
N-(3-Chlorophenyl)-N-((8-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)methyl)isobutyramide
CID 42618054
N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 666797
2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]-N-cyclopentylacetamide
CID 1214278
N~1~-{2-[(4-chlorobenzyl)thio]ethyl}-N~2~-[(dimethylamino)sulfonyl]-N~2~-phenylglycinamide
CID 2975928
N-(3-Chloro-4-methyl-phenyl)-2-[(3-phenyl-propylcarbamoyl)-methanesulfinyl]-acetamide
CID 3226830
7-chloro-1-methyl-4-[(2-morpholin-4-yl-2-oxoethyl)thio]quinolin-2(1H)-one
CID 3237837
N-butyl-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetamide
CID 3240307
6-chloro-1-methyl-4-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]quinolin-2(1H)-one
CID 3243987
2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
CID 3244551
Ethyl 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanylacetate
CID 3244639
2-[(7-chloro-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-(3-morpholin-4-ylpropyl)acetamide
CID 3245470

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 12005016) is 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide is Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccc(Cl)cc21.
What is the InChIKey of 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is OWHOHZXYHWMRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-23-17-11-15(21)7-8-16(17)18(12-20(23)25)26-13-19(24)22-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H,22,24).
What are the key properties of 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 390.94 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 12005016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).