5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid

C23H28N2O2S — CID 123536208

IUPAC5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid
SMILESCN1CCC(c2cc(-c3ccc(N)cc3)sc2C(=O)O)=C(C2CCCCC2)C1
InChIInChI=1S/C23H28N2O2S/c1-25-12-11-18(20(14-25)15-5-3-2-4-6-15)19-13-21(28-22(19)23(26)27)16-7-9-17(24)10-8-16/h7-10,13,15H,2-6,11-12,14,24H2,1H3,(H,26,27)
InChIKeyMJLDZJXKEQQEOC-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.36
Rot. Bonds4

About 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid

5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid (PubChem CID 123536208) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid
PubChem CID123536208
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid
SMILESCN1CCC(c2cc(-c3ccc(N)cc3)sc2C(=O)O)=C(C2CCCCC2)C1
InChIInChI=1S/C23H28N2O2S/c1-25-12-11-18(20(14-25)15-5-3-2-4-6-15)19-13-21(28-22(19)23(26)27)16-7-9-17(24)10-8-16/h7-10,13,15H,2-6,11-12,14,24H2,1H3,(H,26,27)
InChIKeyMJLDZJXKEQQEOC-UHFFFAOYSA-N
XLogP5.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 57407199
5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 130466129
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid
CID 70355941
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 57406816
methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate
CID 123346867
3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 154437836
methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate
CID 123603613
5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 67976103
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 67991139
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid
CID 57406815
1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone
CID 144601537
methyl 5-methyl-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
CID 130466128

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid (CID 123536208) is 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid is CN1CCC(c2cc(-c3ccc(N)cc3)sc2C(=O)O)=C(C2CCCCC2)C1.
What is the InChIKey of 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid?
The InChIKey is MJLDZJXKEQQEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-25-12-11-18(20(14-25)15-5-3-2-4-6-15)19-13-21(28-22(19)23(26)27)16-7-9-17(24)10-8-16/h7-10,13,15H,2-6,11-12,14,24H2,1H3,(H,26,27).
What are the key properties of 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid?
5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid has a molecular weight of 396.56 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 123536208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).