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

C16H17ClN2O2S — CID 18588225

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(Cl)cc2)c2c(n1CCO)CCC2
InChIInChI=1S/C16H17ClN2O2S/c17-12-6-4-11(5-7-12)10-22-15-13-2-1-3-14(13)19(8-9-20)16(21)18-15/h4-7,20H,1-3,8-10H2
InChIKeyFFRCFFFBHJVCIL-UHFFFAOYSA-N
MW336.84 g/mol
LogP2.67
Rot. Bonds5

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

4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 18588225) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID18588225
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(Cl)cc2)c2c(n1CCO)CCC2
InChIInChI=1S/C16H17ClN2O2S/c17-12-6-4-11(5-7-12)10-22-15-13-2-1-3-14(13)19(8-9-20)16(21)18-15/h4-7,20H,1-3,8-10H2
InChIKeyFFRCFFFBHJVCIL-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 18588225) is 4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccc(Cl)cc2)c2c(n1CCO)CCC2.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is FFRCFFFBHJVCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c17-12-6-4-11(5-7-12)10-22-15-13-2-1-3-14(13)19(8-9-20)16(21)18-15/h4-7,20H,1-3,8-10H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 336.84 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 18588225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).