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

C20H18N2OS — CID 20897270

IUPAC4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccccc2)c2c(n1-c1ccccc1)CCC2
InChIInChI=1S/C20H18N2OS/c23-20-21-19(24-14-15-8-3-1-4-9-15)17-12-7-13-18(17)22(20)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2
InChIKeyKJIPQHWVEMBQFD-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.01
Rot. Bonds4

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

4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 20897270) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID20897270
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccccc2)c2c(n1-c1ccccc1)CCC2
InChIInChI=1S/C20H18N2OS/c23-20-21-19(24-14-15-8-3-1-4-9-15)17-12-7-13-18(17)22(20)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2
InChIKeyKJIPQHWVEMBQFD-UHFFFAOYSA-N
XLogP4.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 20897270) is 4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccccc2)c2c(n1-c1ccccc1)CCC2.
What is the InChIKey of 4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is KJIPQHWVEMBQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS/c23-20-21-19(24-14-15-8-3-1-4-9-15)17-12-7-13-18(17)22(20)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2.
What are the key properties of 4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 334.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 20897270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).