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

C25H22N4O5S — CID 28868940

IUPACprop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C25H22N4O5S/c1-3-13-34-25(31)22-16(2)27-24(18(14-26)23(22)17-9-5-4-6-10-17)35-15-21(30)28-19-11-7-8-12-20(19)29(32)33/h3-12,23,27H,1,13,15H2,2H3,(H,28,30)/t23-/m1/s1
InChIKeyARLOESCOAIJPBF-HSZRJFAPSA-N
MW490.54 g/mol
LogP4.39
Rot. Bonds9

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

prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28868940) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID28868940
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Nameprop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C25H22N4O5S/c1-3-13-34-25(31)22-16(2)27-24(18(14-26)23(22)17-9-5-4-6-10-17)35-15-21(30)28-19-11-7-8-12-20(19)29(32)33/h3-12,23,27H,1,13,15H2,2H3,(H,28,30)/t23-/m1/s1
InChIKeyARLOESCOAIJPBF-HSZRJFAPSA-N
XLogP4.39
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 23833523
prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869272
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 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938
prop-2-enyl (4S)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28869292
2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 98368090
prop-2-enyl 6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4246176
(4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98385402
prop-2-enyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4051946
(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 98368301
prop-2-enyl 5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3773336
prop-2-enyl (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28660161

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 28868940) is prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=C(C#N)[C@H]1c1ccccc1.
What is the InChIKey of prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ARLOESCOAIJPBF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-3-13-34-25(31)22-16(2)27-24(18(14-26)23(22)17-9-5-4-6-10-17)35-15-21(30)28-19-11-7-8-12-20(19)29(32)33/h3-12,23,27H,1,13,15H2,2H3,(H,28,30)/t23-/m1/s1.
What are the key properties of prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28868940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).