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

C16H18N2OS — CID 35572477

IUPAC1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCSc1nc(=O)n(Cc2ccccc2)c2c1CCC2
InChIInChI=1S/C16H18N2OS/c1-2-20-15-13-9-6-10-14(13)18(16(19)17-15)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyBRIRNIJSIFBECT-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.89
Rot. Bonds4

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

1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 35572477) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID35572477
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCSc1nc(=O)n(Cc2ccccc2)c2c1CCC2
InChIInChI=1S/C16H18N2OS/c1-2-20-15-13-9-6-10-14(13)18(16(19)17-15)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyBRIRNIJSIFBECT-UHFFFAOYSA-N
XLogP2.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 35572477) is 1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CCSc1nc(=O)n(Cc2ccccc2)c2c1CCC2.
What is the InChIKey of 1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is BRIRNIJSIFBECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-20-15-13-9-6-10-14(13)18(16(19)17-15)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of 1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 286.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 35572477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).