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

C25H23N3O4S2 — CID 6561316

IUPACprop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(C(C)=O)c2)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C25H23N3O4S2/c1-4-10-32-25(31)22-15(2)27-24(19(13-26)23(22)20-9-6-11-33-20)34-14-21(30)28-18-8-5-7-17(12-18)16(3)29/h4-9,11-12,23,27H,1,10,14H2,2-3H3,(H,28,30)/t23-/m0/s1
InChIKeyFQGJFZKEYRUQLC-QHCPKHFHSA-N
MW493.61 g/mol
LogP4.75
Rot. Bonds9

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

prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 6561316) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID6561316
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Nameprop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(C(C)=O)c2)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C25H23N3O4S2/c1-4-10-32-25(31)22-15(2)27-24(19(13-26)23(22)20-9-6-11-33-20)34-14-21(30)28-18-8-5-7-17(12-18)16(3)29/h4-9,11-12,23,27H,1,10,14H2,2-3H3,(H,28,30)/t23-/m0/s1
InChIKeyFQGJFZKEYRUQLC-QHCPKHFHSA-N
XLogP4.75
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

prop-2-enyl 5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 4258234
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 (4S)-5-cyano-2-methyl-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559856
prop-2-enyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28593843
(4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1396967
(4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 28868956
(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 51418827
prop-2-enyl (4S)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28869292
(4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1391291
prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 23804717
prop-2-enyl 5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 23833523
ethyl 5-cyano-2-methyl-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 658126

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 6561316) is prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(C(C)=O)c2)=C(C#N)[C@H]1c1cccs1.
What is the InChIKey of prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FQGJFZKEYRUQLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-4-10-32-25(31)22-15(2)27-24(19(13-26)23(22)20-9-6-11-33-20)34-14-21(30)28-18-8-5-7-17(12-18)16(3)29/h4-9,11-12,23,27H,1,10,14H2,2-3H3,(H,28,30)/t23-/m0/s1.
What are the key properties of prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 4.75, 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)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 6561316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).