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

C22H15Cl2N3O3S — CID 18866354

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

2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866354) has the molecular formula C22H15Cl2N3O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• PubChem CID: 18866354
• Molecular Formula: C22H15Cl2N3O3S
• Molecular Weight: 472.35 g/mol
• Exact Mass: 471.02
• IUPAC Name: 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• SMILES: COc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C22H15Cl2N3O3S/c1-29-18-5-3-2-4-16(18)27-20(26-21(28)14(11-25)22(27)31)19-9-8-17(30-19)13-7-6-12(23)10-15(13)24/h2-10,20,31H,1H3,(H,26,28)
• InChIKey: YSDIKSKGEJZVOT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 78.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.35
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The IUPAC name of 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866354) is 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The canonical SMILES for 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The InChIKey is YSDIKSKGEJZVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3S/c1-29-18-5-3-2-4-16(18)27-20(26-21(28)14(11-25)22(27)31)19-9-8-17(30-19)13-7-6-12(23)10-15(13)24/h2-10,20,31H,1H3,(H,26,28).

What are the key properties of 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 472.35 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).