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

C23H15ClF3N3O2S — CID 18866142

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

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866142) has the molecular formula C23H15ClF3N3O2S and a molecular weight of 489.91 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• PubChem CID: 18866142
• Molecular Formula: C23H15ClF3N3O2S
• Molecular Weight: 489.91 g/mol
• Exact Mass: 489.05
• IUPAC Name: 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• SMILES: Cc1cccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c1
• InChI: InChI=1S/C23H15ClF3N3O2S/c1-12-3-2-4-14(9-12)30-20(29-21(31)16(11-28)22(30)33)19-8-7-18(32-19)15-10-13(23(25,26)27)5-6-17(15)24/h2-10,20,33H,1H3,(H,29,31)
• InChIKey: IEHNFIJTOYGKJP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 69.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.91
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866142) is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1cccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c1.

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

The InChIKey is IEHNFIJTOYGKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2S/c1-12-3-2-4-14(9-12)30-20(29-21(31)16(11-28)22(30)33)19-8-7-18(32-19)15-10-13(23(25,26)27)5-6-17(15)24/h2-10,20,33H,1H3,(H,29,31).

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

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 489.91 g/mol, XLogP of 6.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).