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

C24H17ClF3N3O2S — CID 18866269

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

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866269) has the molecular formula C24H17ClF3N3O2S and a molecular weight of 503.93 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• PubChem CID: 18866269
• Molecular Formula: C24H17ClF3N3O2S
• Molecular Weight: 503.93 g/mol
• Exact Mass: 503.07
• IUPAC Name: 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• SMILES: CCc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
• InChI: InChI=1S/C24H17ClF3N3O2S/c1-2-13-5-3-4-6-18(13)31-21(30-22(32)16(12-29)23(31)34)20-10-9-19(33-20)15-11-14(24(26,27)28)7-8-17(15)25/h3-11,21,34H,2H2,1H3,(H,30,32)
• InChIKey: AAIFDXOSYBIOMH-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 69.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.93
LogP ≤ 5	6.48
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-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866269) is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-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-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The canonical SMILES for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1.

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

The InChIKey is AAIFDXOSYBIOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O2S/c1-2-13-5-3-4-6-18(13)31-21(30-22(32)16(12-29)23(31)34)20-10-9-19(33-20)15-11-14(24(26,27)28)7-8-17(15)25/h3-11,21,34H,2H2,1H3,(H,30,32).

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

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 503.93 g/mol, XLogP of 6.48, 4 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-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).