ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

C27H21FN2O4S — CID 28869120

About ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28869120) has the molecular formula C27H21FN2O4S and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 28869120
• Molecular Formula: C27H21FN2O4S
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.12
• IUPAC Name: ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)[C@H]1c1ccco1
• InChI: InChI=1S/C27H21FN2O4S/c1-2-33-27(32)24-23(22-9-6-14-34-22)20(15-29)26(30-25(24)18-7-4-3-5-8-18)35-16-21(31)17-10-12-19(28)13-11-17/h3-14,23,30H,2,16H2,1H3/t23-/m0/s1
• InChIKey: IGXXHRKBMKXBAI-QHCPKHFHSA-N
• XLogP: 5.43
• TPSA: 92.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 28869120) is ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)[C@H]1c1ccco1.

What is the InChIKey of ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is IGXXHRKBMKXBAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21FN2O4S/c1-2-33-27(32)24-23(22-9-6-14-34-22)20(15-29)26(30-25(24)18-7-4-3-5-8-18)35-16-21(31)17-10-12-19(28)13-11-17/h3-14,23,30H,2,16H2,1H3/t23-/m0/s1.

What are the key properties of ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?

ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28869120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).