2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate

C18H19ClN2O5S — CID 54175361

IUPAC2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
SMILESCC(=O)SCCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O5S/c1-10-15(18(23)26-7-8-27-12(3)22)16(13-5-4-6-14(19)9-13)17(21(24)25)11(2)20-10/h4-6,9,16-17H,7-8H2,1-3H3
InChIKeyOXYCTFANWFGVPP-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.64
Rot. Bonds6

About 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate

2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate (PubChem CID 54175361) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
PubChem CID54175361
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
SMILESCC(=O)SCCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O5S/c1-10-15(18(23)26-7-8-27-12(3)22)16(13-5-4-6-14(19)9-13)17(21(24)25)11(2)20-10/h4-6,9,16-17H,7-8H2,1-3H3
InChIKeyOXYCTFANWFGVPP-UHFFFAOYSA-N
XLogP3.64
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-acetylsulfanylethyl 2,6-dimethyl-4-(3-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54462190
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54449181
propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54120581
ethyl 6-(2-aminoethylsulfanylmethyl)-2-methyl-3-nitro-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 54019617
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15078631
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid
CID 90744732
5-(2-methoxyethoxycarbonyl)-4-(3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54176681
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate (CID 54175361) is 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate is CC(=O)SCCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1cccc(Cl)c1.
What is the InChIKey of 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
The InChIKey is OXYCTFANWFGVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-10-15(18(23)26-7-8-27-12(3)22)16(13-5-4-6-14(19)9-13)17(21(24)25)11(2)20-10/h4-6,9,16-17H,7-8H2,1-3H3.
What are the key properties of 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 54175361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).