ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate

C24H24N5O5S+ — CID 142081636

IUPACethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1ccc(C2=C(C)NC(SCC(N)=O)=C(C#N)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N5O5S/c1-3-34-21(31)13-28-9-7-16(8-10-28)22-15(2)27-24(35-14-20(26)30)19(12-25)23(22)17-5-4-6-18(11-17)29(32)33/h4-11,23H,3,13-14H2,1-2H3,(H2,26,30)/p+1
InChIKeyKGIBIEBKEZSDKR-UHFFFAOYSA-O
MW494.55 g/mol
LogP2.52
Rot. Bonds9

About ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate

ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate (PubChem CID 142081636) has the molecular formula C24H24N5O5S+ and a molecular weight of 494.55 g/mol. Its IUPAC name is ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate
PubChem CID142081636
Molecular FormulaC24H24N5O5S+
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Nameethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1ccc(C2=C(C)NC(SCC(N)=O)=C(C#N)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N5O5S/c1-3-34-21(31)13-28-9-7-16(8-10-28)22-15(2)27-24(35-14-20(26)30)19(12-25)23(22)17-5-4-6-18(11-17)29(32)33/h4-11,23H,3,13-14H2,1-2H3,(H2,26,30)/p+1
InChIKeyKGIBIEBKEZSDKR-UHFFFAOYSA-O
XLogP2.52
TPSA152.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate with MolForge

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Related Compounds

ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
(4S)-5-acetyl-2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 2862253
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1133919
2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2953317
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 868181
prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate (CID 142081636) is ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate is CCOC(=O)C[n+]1ccc(C2=C(C)NC(SCC(N)=O)=C(C#N)C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate?
The InChIKey is KGIBIEBKEZSDKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N5O5S/c1-3-34-21(31)13-28-9-7-16(8-10-28)22-15(2)27-24(35-14-20(26)30)19(12-25)23(22)17-5-4-6-18(11-17)29(32)33/h4-11,23H,3,13-14H2,1-2H3,(H2,26,30)/p+1.
What are the key properties of ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate?
ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate has a molecular weight of 494.55 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 142081636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).