2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C16H13N3O2S — CID 3158791

IUPAC2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccco1
InChIInChI=1S/C16H13N3O2S/c1-10-5-2-3-6-12(10)19-14(13-7-4-8-21-13)18-15(20)11(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)
InChIKeyVLIIQFSOLGSFLT-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.89
Rot. Bonds2

About 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3158791) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3158791
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccco1
InChIInChI=1S/C16H13N3O2S/c1-10-5-2-3-6-12(10)19-14(13-7-4-8-21-13)18-15(20)11(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)
InChIKeyVLIIQFSOLGSFLT-UHFFFAOYSA-N
XLogP2.89
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3158791) is 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccco1.
What is the InChIKey of 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is VLIIQFSOLGSFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-5-2-3-6-12(10)19-14(13-7-4-8-21-13)18-15(20)11(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20).
What are the key properties of 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 311.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3158791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).