[1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate

C28H32N2O7S — CID 88658983

IUPAC[1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C(CC)(CS)OC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H32N2O7S/c1-5-28(17-38,27(32)35-6-2)37-26(31)23-18(3)29-19(4)25(30(33)34)24(23)21-14-10-11-15-22(21)36-16-20-12-8-7-9-13-20/h7-15,24,29,38H,5-6,16-17H2,1-4H3
InChIKeyWBSBJFNCNWWAAF-UHFFFAOYSA-N
MW540.64 g/mol
LogP4.92
Rot. Bonds11

About [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate

[1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 88658983) has the molecular formula C28H32N2O7S and a molecular weight of 540.64 g/mol. Its IUPAC name is [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID88658983
Molecular FormulaC28H32N2O7S
Molecular Weight540.64 g/mol
Exact Mass540.19
IUPAC Name[1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C(CC)(CS)OC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H32N2O7S/c1-5-28(17-38,27(32)35-6-2)37-26(31)23-18(3)29-19(4)25(30(33)34)24(23)21-14-10-11-15-22(21)36-16-20-12-8-7-9-13-20/h7-15,24,29,38H,5-6,16-17H2,1-4H3
InChIKeyWBSBJFNCNWWAAF-UHFFFAOYSA-N
XLogP4.92
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid
CID 88658585
5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70380485
3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 70476454
ethyl 4-(2-benzoyloxy-3-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 21291459
2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 67932000
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190
3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen
CID 162519189
tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
CID 10568484
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 10596738
pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 134105925

Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate (CID 88658983) is [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C(CC)(CS)OC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1OCc1ccccc1.
What is the InChIKey of [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WBSBJFNCNWWAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7S/c1-5-28(17-38,27(32)35-6-2)37-26(31)23-18(3)29-19(4)25(30(33)34)24(23)21-14-10-11-15-22(21)36-16-20-12-8-7-9-13-20/h7-15,24,29,38H,5-6,16-17H2,1-4H3.
What are the key properties of [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
[1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 88658983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).