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

C26H25N3O3S — CID 28869272

IUPACprop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C26H25N3O3S/c1-3-14-32-26(31)23-18(2)29-25(21(15-27)24(23)20-12-8-5-9-13-20)33-17-22(30)28-16-19-10-6-4-7-11-19/h3-13,24,29H,1,14,16-17H2,2H3,(H,28,30)/t24-/m1/s1
InChIKeyIINIGKHNVNYWHI-XMMPIXPASA-N
MW459.57 g/mol
LogP4.16
Rot. Bonds9

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

prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28869272) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID28869272
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Nameprop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C26H25N3O3S/c1-3-14-32-26(31)23-18(2)29-25(21(15-27)24(23)20-12-8-5-9-13-20)33-17-22(30)28-16-19-10-6-4-7-11-19/h3-13,24,29H,1,14,16-17H2,2H3,(H,28,30)/t24-/m1/s1
InChIKeyIINIGKHNVNYWHI-XMMPIXPASA-N
XLogP4.16
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938
prop-2-enyl 5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 23833523
benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220850
prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28868935
prop-2-enyl (4S)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28869292
prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28868940
ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1316472
prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4921927
prop-2-enyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4920722
prop-2-enyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate
CID 28593702
prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98187196
prop-2-enyl (4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 28869220

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 28869272) is prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccccc1.
What is the InChIKey of prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is IINIGKHNVNYWHI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-3-14-32-26(31)23-18(2)29-25(21(15-27)24(23)20-12-8-5-9-13-20)33-17-22(30)28-16-19-10-6-4-7-11-19/h3-13,24,29H,1,14,16-17H2,2H3,(H,28,30)/t24-/m1/s1.
What are the key properties of prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28869272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).