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

C22H16ClN3O3S — CID 1034311

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

(2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 1034311) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is (2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• PubChem CID: 1034311
• Molecular Formula: C22H16ClN3O3S
• Molecular Weight: 437.91 g/mol
• Exact Mass: 437.06
• IUPAC Name: (2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• SMILES: COc1ccc(N2C(S)=C(C#N)C(=O)N[C@@H]2c2ccc(-c3ccccc3Cl)o2)cc1
• InChI: InChI=1S/C22H16ClN3O3S/c1-28-14-8-6-13(7-9-14)26-20(25-21(27)16(12-24)22(26)30)19-11-10-18(29-19)15-4-2-3-5-17(15)23/h2-11,20,30H,1H3,(H,25,27)/t20-/m0/s1
• InChIKey: KFYCFEQDXJKNSW-FQEVSTJZSA-N
• XLogP: 4.91
• TPSA: 78.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.91
LogP ≤ 5	4.91
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 (2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The IUPAC name of (2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 1034311) is (2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

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

The canonical SMILES for (2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(N2C(S)=C(C#N)C(=O)N[C@@H]2c2ccc(-c3ccccc3Cl)o2)cc1.

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

The InChIKey is KFYCFEQDXJKNSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-28-14-8-6-13(7-9-14)26-20(25-21(27)16(12-24)22(26)30)19-11-10-18(29-19)15-4-2-3-5-17(15)23/h2-11,20,30H,1H3,(H,25,27)/t20-/m0/s1.

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

(2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 437.91 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 1034311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).