4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C20H17ClN2OS — CID 20897302

IUPAC4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccccc2)c2c(n1-c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C20H17ClN2OS/c21-15-9-11-16(12-10-15)23-18-8-4-7-17(18)19(22-20(23)24)25-13-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2
InChIKeyJHGJKPAXSGVHTG-UHFFFAOYSA-N
MW368.89 g/mol
LogP4.67
Rot. Bonds4

About 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 20897302) has the molecular formula C20H17ClN2OS and a molecular weight of 368.89 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID20897302
Molecular FormulaC20H17ClN2OS
Molecular Weight368.89 g/mol
Exact Mass368.08
IUPAC Name4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccccc2)c2c(n1-c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C20H17ClN2OS/c21-15-9-11-16(12-10-15)23-18-8-4-7-17(18)19(22-20(23)24)25-13-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2
InChIKeyJHGJKPAXSGVHTG-UHFFFAOYSA-N
XLogP4.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897270
4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897283
1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897338
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43995674
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518929
4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581405
4-benzylsulfanyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43843451
4-benzylsulfanyl-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35346017
4-[(3-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581447
4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35573257
1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897355
4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245698

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 20897302) is 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccccc2)c2c(n1-c1ccc(Cl)cc1)CCC2.
What is the InChIKey of 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is JHGJKPAXSGVHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2OS/c21-15-9-11-16(12-10-15)23-18-8-4-7-17(18)19(22-20(23)24)25-13-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2.
What are the key properties of 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 368.89 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 20897302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).