ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C18H18N4O5S — CID 29178985

IUPACethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5S/c1-3-27-18(24)15-10(2)21-17(28-9-14(20)23)13(8-19)16(15)11-5-4-6-12(7-11)22(25)26/h4-7,16,21H,3,9H2,1-2H3,(H2,20,23)/t16-/m1/s1
InChIKeyJXRWEAOAYNRAJV-MRXNPFEDSA-N
MW402.43 g/mol
LogP2.07
Rot. Bonds7

About ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 29178985) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID29178985
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Nameethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5S/c1-3-27-18(24)15-10(2)21-17(28-9-14(20)23)13(8-19)16(15)11-5-4-6-12(7-11)22(25)26/h4-7,16,21H,3,9H2,1-2H3,(H2,20,23)/t16-/m1/s1
InChIKeyJXRWEAOAYNRAJV-MRXNPFEDSA-N
XLogP2.07
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
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
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
5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 2862253
(4S)-5-acetyl-2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 29178985) is ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is JXRWEAOAYNRAJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-3-27-18(24)15-10(2)21-17(28-9-14(20)23)13(8-19)16(15)11-5-4-6-12(7-11)22(25)26/h4-7,16,21H,3,9H2,1-2H3,(H2,20,23)/t16-/m1/s1.
What are the key properties of ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 29178985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).