prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate

C23H20BrN3O4S — CID 28869308

About prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28869308) has the molecular formula C23H20BrN3O4S and a molecular weight of 514.40 g/mol. Its IUPAC name is prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 28869308
• Molecular Formula: C23H20BrN3O4S
• Molecular Weight: 514.40 g/mol
• Exact Mass: 513.04
• IUPAC Name: prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@H]1c1ccco1
• InChI: InChI=1S/C23H20BrN3O4S/c1-3-10-31-23(29)20-14(2)26-22(17(12-25)21(20)18-5-4-11-30-18)32-13-19(28)27-16-8-6-15(24)7-9-16/h3-9,11,21,26H,1,10,13H2,2H3,(H,27,28)/t21-/m0/s1
• InChIKey: GAYGMONOHWNYRV-NRFANRHFSA-N
• XLogP: 4.84
• TPSA: 104.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.40
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 28869308) is prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)[C@H]1c1ccco1.

What is the InChIKey of prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is GAYGMONOHWNYRV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20BrN3O4S/c1-3-10-31-23(29)20-14(2)26-22(17(12-25)21(20)18-5-4-11-30-18)32-13-19(28)27-16-8-6-15(24)7-9-16/h3-9,11,21,26H,1,10,13H2,2H3,(H,27,28)/t21-/m0/s1.

What are the key properties of prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 514.40 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28869308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).