2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one

C17H18ClN3O2S — CID 135952713

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)N1CCCC1
InChIInChI=1S/C17H18ClN3O2S/c18-13-5-3-4-12(8-13)11-24-17-19-14(9-15(22)20-17)10-16(23)21-6-1-2-7-21/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,20,22)
InChIKeyPTCQTSBOUOEFMR-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.88
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one

2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one (PubChem CID 135952713) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one
PubChem CID135952713
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)N1CCCC1
InChIInChI=1S/C17H18ClN3O2S/c18-13-5-3-4-12(8-13)11-24-17-19-14(9-15(22)20-17)10-16(23)21-6-1-2-7-21/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,20,22)
InChIKeyPTCQTSBOUOEFMR-UHFFFAOYSA-N
XLogP2.88
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 136615618
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616016
methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
CID 135952622
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615978
2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136615941
N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616061
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797586
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136616357
N-[2-(4-chlorophenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615938
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890
4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135561627
N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616776

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one (CID 135952713) is 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one is O=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)N1CCCC1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one?
The InChIKey is PTCQTSBOUOEFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c18-13-5-3-4-12(8-13)11-24-17-19-14(9-15(22)20-17)10-16(23)21-6-1-2-7-21/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,20,22).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one?
2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one has a molecular weight of 363.87 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135952713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).