prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C27H23ClF3N3O3S — CID 3710777

About prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 3710777) has the molecular formula C27H23ClF3N3O3S and a molecular weight of 562.01 g/mol. Its IUPAC name is prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 3710777
• Molecular Formula: C27H23ClF3N3O3S
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.11
• IUPAC Name: prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)C1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H23ClF3N3O3S/c1-4-12-37-26(36)23-16(3)33-25(38-14-22(35)34-21-11-7-10-20(28)15(21)2)18(13-32)24(23)17-8-5-6-9-19(17)27(29,30)31/h4-11,24,33H,1,12,14H2,2-3H3,(H,34,35)
• InChIKey: DSVYFLQSHXBHHU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 3710777) is prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)C1c1ccccc1C(F)(F)F.

What is the InChIKey of prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is DSVYFLQSHXBHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O3S/c1-4-12-37-26(36)23-16(3)33-25(38-14-22(35)34-21-11-7-10-20(28)15(21)2)18(13-32)24(23)17-8-5-6-9-19(17)27(29,30)31/h4-11,24,33H,1,12,14H2,2-3H3,(H,34,35).

What are the key properties of prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 562.01 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3710777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).