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

C22H15Cl2N3O2S — CID 4736200

IUPAC2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1
InChIInChI=1S/C22H15Cl2N3O2S/c1-12-2-5-14(6-3-12)27-20(26-21(28)15(11-25)22(27)30)19-9-8-18(29-19)13-4-7-16(23)17(24)10-13/h2-10,20,30H,1H3,(H,26,28)
InChIKeyMBYSKDRAIYNTKL-UHFFFAOYSA-N
MW456.35 g/mol
LogP5.86
Rot. Bonds3

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

2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 4736200) has the molecular formula C22H15Cl2N3O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID4736200
Molecular FormulaC22H15Cl2N3O2S
Molecular Weight456.35 g/mol
Exact Mass455.03
IUPAC Name2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1
InChIInChI=1S/C22H15Cl2N3O2S/c1-12-2-5-14(6-3-12)27-20(26-21(28)15(11-25)22(27)30)19-9-8-18(29-19)13-4-7-16(23)17(24)10-13/h2-10,20,30H,1H3,(H,26,28)
InChIKeyMBYSKDRAIYNTKL-UHFFFAOYSA-N
XLogP5.86
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 55.86
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-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 4736200) is 2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is MBYSKDRAIYNTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S/c1-12-2-5-14(6-3-12)27-20(26-21(28)15(11-25)22(27)30)19-9-8-18(29-19)13-4-7-16(23)17(24)10-13/h2-10,20,30H,1H3,(H,26,28).
What are the key properties of 2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 456.35 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 4736200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).