1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone

C16H15FN2OS — CID 16876880

IUPAC1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCc1nc2c(c(SCC(=O)c3ccc(F)cc3)n1)CCC2
InChIInChI=1S/C16H15FN2OS/c1-10-18-14-4-2-3-13(14)16(19-10)21-9-15(20)11-5-7-12(17)8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyVGKKEIANHCUIMM-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.39
Rot. Bonds4

About 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone

1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 16876880) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone
PubChem CID16876880
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCc1nc2c(c(SCC(=O)c3ccc(F)cc3)n1)CCC2
InChIInChI=1S/C16H15FN2OS/c1-10-18-14-4-2-3-13(14)16(19-10)21-9-15(20)11-5-7-12(17)8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyVGKKEIANHCUIMM-UHFFFAOYSA-N
XLogP3.39
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone (CID 16876880) is 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone is Cc1nc2c(c(SCC(=O)c3ccc(F)cc3)n1)CCC2.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone?
The InChIKey is VGKKEIANHCUIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-10-18-14-4-2-3-13(14)16(19-10)21-9-15(20)11-5-7-12(17)8-6-11/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 302.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 16876880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).