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

C22H17N3O2S — CID 18866116

IUPAC2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ccc(C3NC(=O)C(C#N)=C(S)N3c3ccccc3)o2)cc1
InChIInChI=1S/C22H17N3O2S/c1-14-7-9-15(10-8-14)18-11-12-19(27-18)20-24-21(26)17(13-23)22(28)25(20)16-5-3-2-4-6-16/h2-12,20,28H,1H3,(H,24,26)
InChIKeyLSAVOJVAKGQODX-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.55
Rot. Bonds3

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

2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866116) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866116
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ccc(C3NC(=O)C(C#N)=C(S)N3c3ccccc3)o2)cc1
InChIInChI=1S/C22H17N3O2S/c1-14-7-9-15(10-8-14)18-11-12-19(27-18)20-24-21(26)17(13-23)22(28)25(20)16-5-3-2-4-6-16/h2-12,20,28H,1H3,(H,24,26)
InChIKeyLSAVOJVAKGQODX-UHFFFAOYSA-N
XLogP4.55
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.55
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-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866116) is 2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1ccc(-c2ccc(C3NC(=O)C(C#N)=C(S)N3c3ccccc3)o2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is LSAVOJVAKGQODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-14-7-9-15(10-8-14)18-11-12-19(27-18)20-24-21(26)17(13-23)22(28)25(20)16-5-3-2-4-6-16/h2-12,20,28H,1H3,(H,24,26).
What are the key properties of 2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 387.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).