2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C23H16ClN3O2S — CID 6373677

IUPAC2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(/C=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O
InChIInChI=1S/C23H16ClN3O2S/c24-16-8-6-15(7-9-16)20-12-10-18(29-20)11-13-21-26-22(28)19(14-25)23(30)27(21)17-4-2-1-3-5-17/h1-13,21,30H,(H,26,28)/b13-11+
InChIKeyIBRUAZCIQDEKQL-ACCUITESSA-N
MW433.92 g/mol
LogP5.24
Rot. Bonds4

About 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 6373677) has the molecular formula C23H16ClN3O2S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID6373677
Molecular FormulaC23H16ClN3O2S
Molecular Weight433.92 g/mol
Exact Mass433.07
IUPAC Name2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(/C=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O
InChIInChI=1S/C23H16ClN3O2S/c24-16-8-6-15(7-9-16)20-12-10-18(29-20)11-13-21-26-22(28)19(14-25)23(30)27(21)17-4-2-1-3-5-17/h1-13,21,30H,(H,26,28)/b13-11+
InChIKeyIBRUAZCIQDEKQL-ACCUITESSA-N
XLogP5.24
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 55.24
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-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 6373677) is 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)C(/C=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O.
What is the InChIKey of 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is IBRUAZCIQDEKQL-ACCUITESSA-N. The full InChI is InChI=1S/C23H16ClN3O2S/c24-16-8-6-15(7-9-16)20-12-10-18(29-20)11-13-21-26-22(28)19(14-25)23(30)27(21)17-4-2-1-3-5-17/h1-13,21,30H,(H,26,28)/b13-11+.
What are the key properties of 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 433.92 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 6373677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).