3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid

C21H22N2O4S — CID 23183510

IUPAC3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)c2c(C3CCCCC3)csc2N1
InChIInChI=1S/C21H22N2O4S/c1-12-17(21(24)25)18(14-8-5-9-15(10-14)23(26)27)19-16(11-28-20(19)22-12)13-6-3-2-4-7-13/h5,8-11,13,18,22H,2-4,6-7H2,1H3,(H,24,25)
InChIKeyLIMWTKWPSRKAFP-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.62
Rot. Bonds4

About 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid

3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 23183510) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID23183510
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)c2c(C3CCCCC3)csc2N1
InChIInChI=1S/C21H22N2O4S/c1-12-17(21(24)25)18(14-8-5-9-15(10-14)23(26)27)19-16(11-28-20(19)22-12)13-6-3-2-4-7-13/h5,8-11,13,18,22H,2-4,6-7H2,1H3,(H,24,25)
InChIKeyLIMWTKWPSRKAFP-UHFFFAOYSA-N
XLogP5.62
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid
CID 135726301
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
CID 70040968
(3-nitrophenyl)cycloheptane
CID 142001294
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70042847
2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid
CID 20548335
4-methoxy-7-methyl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 21298151
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
5-[(2E,4E)-hexa-2,4-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 14877574
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid (CID 23183510) is 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)c2c(C3CCCCC3)csc2N1.
What is the InChIKey of 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is LIMWTKWPSRKAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-12-17(21(24)25)18(14-8-5-9-15(10-14)23(26)27)19-16(11-28-20(19)22-12)13-6-3-2-4-7-13/h5,8-11,13,18,22H,2-4,6-7H2,1H3,(H,24,25).
What are the key properties of 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid?
3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 23183510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).