4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C23H24N2OS — CID 35573257

IUPAC4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCc1cccc(CSc2nc(=O)n(CCc3ccccc3)c3c2CCC3)c1
InChIInChI=1S/C23H24N2OS/c1-17-7-5-10-19(15-17)16-27-22-20-11-6-12-21(20)25(23(26)24-22)14-13-18-8-3-2-4-9-18/h2-5,7-10,15H,6,11-14,16H2,1H3
InChIKeyOSHNYKBFDXPQPJ-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.58
Rot. Bonds6

About 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 35573257) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID35573257
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCc1cccc(CSc2nc(=O)n(CCc3ccccc3)c3c2CCC3)c1
InChIInChI=1S/C23H24N2OS/c1-17-7-5-10-19(15-17)16-27-22-20-11-6-12-21(20)25(23(26)24-22)14-13-18-8-3-2-4-9-18/h2-5,7-10,15H,6,11-14,16H2,1H3
InChIKeyOSHNYKBFDXPQPJ-UHFFFAOYSA-N
XLogP4.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245695
4-[(3-methylphenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 7596733
4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245698
1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897338
4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897270
4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581405
4-benzylsulfanyl-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35346017
4-benzylsulfanyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43843451
4-[(3-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581447
4-[(2-fluorophenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35572511
4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897302
4-[(4-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245700

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 35573257) is 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is Cc1cccc(CSc2nc(=O)n(CCc3ccccc3)c3c2CCC3)c1.
What is the InChIKey of 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is OSHNYKBFDXPQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-17-7-5-10-19(15-17)16-27-22-20-11-6-12-21(20)25(23(26)24-22)14-13-18-8-3-2-4-9-18/h2-5,7-10,15H,6,11-14,16H2,1H3.
What are the key properties of 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 376.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 35573257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).