methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C22H17ClIN3O4S — CID 1388131

About methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 1388131) has the molecular formula C22H17ClIN3O4S and a molecular weight of 581.82 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 1388131
• Molecular Formula: C22H17ClIN3O4S
• Molecular Weight: 581.82 g/mol
• Exact Mass: 580.97
• IUPAC Name: methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(I)cc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C22H17ClIN3O4S/c1-31-22(30)19-18(12-2-4-13(23)5-3-12)16(10-25)21(27-20(19)29)32-11-17(28)26-15-8-6-14(24)7-9-15/h2-9,18-19H,11H2,1H3,(H,26,28)(H,27,29)/t18-,19+/m0/s1
• InChIKey: NQJPUHBSTKAVBJ-RBUKOAKNSA-N
• XLogP: 4.05
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.82
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 1388131) is methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(I)cc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is NQJPUHBSTKAVBJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H17ClIN3O4S/c1-31-22(30)19-18(12-2-4-13(23)5-3-12)16(10-25)21(27-20(19)29)32-11-17(28)26-15-8-6-14(24)7-9-15/h2-9,18-19H,11H2,1H3,(H,26,28)(H,27,29)/t18-,19+/m0/s1.

What are the key properties of methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 581.82 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 1388131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).