ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate

C28H30BrN3O4S — CID 56696024

About ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate

ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 56696024) has the molecular formula C28H30BrN3O4S and a molecular weight of 584.54 g/mol. Its IUPAC name is ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 56696024
• Molecular Formula: C28H30BrN3O4S
• Molecular Weight: 584.54 g/mol
• Exact Mass: 583.11
• IUPAC Name: ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCCCOc1ccc(C2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC(C)=C2C(=O)OCC)cc1
• InChI: InChI=1S/C28H30BrN3O4S/c1-4-6-15-36-22-13-7-19(8-14-22)26-23(16-30)27(31-18(3)25(26)28(34)35-5-2)37-17-24(33)32-21-11-9-20(29)10-12-21/h7-14,26,31H,4-6,15,17H2,1-3H3,(H,32,33)
• InChIKey: YYXDMLZTVFRDGL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 56696024) is ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is CCCCOc1ccc(C2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC(C)=C2C(=O)OCC)cc1.

What is the InChIKey of ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is YYXDMLZTVFRDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O4S/c1-4-6-15-36-22-13-7-19(8-14-22)26-23(16-30)27(31-18(3)25(26)28(34)35-5-2)37-17-24(33)32-21-11-9-20(29)10-12-21/h7-14,26,31H,4-6,15,17H2,1-3H3,(H,32,33).

What are the key properties of ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?

ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 584.54 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-butoxyphenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 56696024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).