2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one

C15H11ClN2O2S — CID 135509387

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccco2)nc(SCc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C15H11ClN2O2S/c16-11-4-1-3-10(7-11)9-21-15-17-12(8-14(19)18-15)13-5-2-6-20-13/h1-8H,9H2,(H,17,18,19)
InChIKeyQKSJJIZXDYKMDC-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.98
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one

2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one (PubChem CID 135509387) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one
PubChem CID135509387
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccco2)nc(SCc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C15H11ClN2O2S/c16-11-4-1-3-10(7-11)9-21-15-17-12(8-14(19)18-15)13-5-2-6-20-13/h1-8H,9H2,(H,17,18,19)
InChIKeyQKSJJIZXDYKMDC-UHFFFAOYSA-N
XLogP3.98
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one (CID 135509387) is 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one is O=c1cc(-c2ccco2)nc(SCc2cccc(Cl)c2)[nH]1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is QKSJJIZXDYKMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-11-4-1-3-10(7-11)9-21-15-17-12(8-14(19)18-15)13-5-2-6-20-13/h1-8H,9H2,(H,17,18,19).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one?
2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 318.79 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135509387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).