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

C21H14ClN3O2S — CID 3779671

IUPAC2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccccc3Cl)o2)NC1=O
InChIInChI=1S/C21H14ClN3O2S/c22-16-9-5-4-8-14(16)17-10-11-18(27-17)19-24-20(26)15(12-23)21(28)25(19)13-6-2-1-3-7-13/h1-11,19,28H,(H,24,26)
InChIKeyDFCXUASQWBOJMQ-UHFFFAOYSA-N
MW407.88 g/mol
LogP4.90
Rot. Bonds3

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

2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3779671) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3779671
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccccc3Cl)o2)NC1=O
InChIInChI=1S/C21H14ClN3O2S/c22-16-9-5-4-8-14(16)17-10-11-18(27-17)19-24-20(26)15(12-23)21(28)25(19)13-6-2-1-3-7-13/h1-11,19,28H,(H,24,26)
InChIKeyDFCXUASQWBOJMQ-UHFFFAOYSA-N
XLogP4.90
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.90
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-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3779671) is 2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccccc3Cl)o2)NC1=O.
What is the InChIKey of 2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is DFCXUASQWBOJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c22-16-9-5-4-8-14(16)17-10-11-18(27-17)19-24-20(26)15(12-23)21(28)25(19)13-6-2-1-3-7-13/h1-11,19,28H,(H,24,26).
What are the key properties of 2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 407.88 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3779671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).