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

C25H25N3O4S — CID 28558556

IUPACprop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(CC)cc2)=C(C#N)[C@H]1c1ccco1
InChIInChI=1S/C25H25N3O4S/c1-4-12-32-25(30)22-16(3)27-24(19(14-26)23(22)20-7-6-13-31-20)33-15-21(29)28-18-10-8-17(5-2)9-11-18/h4,6-11,13,23,27H,1,5,12,15H2,2-3H3,(H,28,29)/t23-/m0/s1
InChIKeyVVJRPRJKKVMQBG-QHCPKHFHSA-N
MW463.56 g/mol
LogP4.64
Rot. Bonds9

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

prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28558556) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID28558556
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Nameprop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(CC)cc2)=C(C#N)[C@H]1c1ccco1
InChIInChI=1S/C25H25N3O4S/c1-4-12-32-25(30)22-16(3)27-24(19(14-26)23(22)20-7-6-13-31-20)33-15-21(29)28-18-10-8-17(5-2)9-11-18/h4,6-11,13,23,27H,1,5,12,15H2,2-3H3,(H,28,29)/t23-/m0/s1
InChIKeyVVJRPRJKKVMQBG-QHCPKHFHSA-N
XLogP4.64
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
prop-2-enyl 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3267504
prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 23973735
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-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51500431
2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 3841151
6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 4601220
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)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28868935
prop-2-enyl (4R)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559761
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
prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 28869241

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 28558556) is prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(CC)cc2)=C(C#N)[C@H]1c1ccco1.
What is the InChIKey of prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is VVJRPRJKKVMQBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-4-12-32-25(30)22-16(3)27-24(19(14-26)23(22)20-7-6-13-31-20)33-15-21(29)28-18-10-8-17(5-2)9-11-18/h4,6-11,13,23,27H,1,5,12,15H2,2-3H3,(H,28,29)/t23-/m0/s1.
What are the key properties of prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28558556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).