3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

C31H35NO2S — CID 154437836

IUPAC3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(C(C)c3ccccc3)C2)CC1
InChIInChI=1S/C31H35NO2S/c1-21-13-15-24(16-14-21)28-20-32(22(2)23-9-5-3-6-10-23)18-17-26(28)27-19-29(35-30(27)31(33)34)25-11-7-4-8-12-25/h3-12,19,21-22,24H,13-18,20H2,1-2H3,(H,33,34)
InChIKeyNSOCBDZWRSUYGO-UHFFFAOYSA-N
MW485.69 g/mol
LogP8.16
Rot. Bonds6

About 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 154437836) has the molecular formula C31H35NO2S and a molecular weight of 485.69 g/mol. Its IUPAC name is 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID154437836
Molecular FormulaC31H35NO2S
Molecular Weight485.69 g/mol
Exact Mass485.24
IUPAC Name3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(C(C)c3ccccc3)C2)CC1
InChIInChI=1S/C31H35NO2S/c1-21-13-15-24(16-14-21)28-20-32(22(2)23-9-5-3-6-10-23)18-17-26(28)27-19-29(35-30(27)31(33)34)25-11-7-4-8-12-25/h3-12,19,21-22,24H,13-18,20H2,1-2H3,(H,33,34)
InChIKeyNSOCBDZWRSUYGO-UHFFFAOYSA-N
XLogP8.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 67991038
5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 57407199
1-[3-[5-(4-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-4-yl]-5-phenylthiophen-2-yl]ethanone
CID 70351440
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
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-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 123940352
3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 159072891
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 67991112
5-(3-hydroxy-3-methylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 57407001
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
5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 88544626
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid
CID 67991069

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (CID 154437836) is 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(C(C)c3ccccc3)C2)CC1.
What is the InChIKey of 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is NSOCBDZWRSUYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO2S/c1-21-13-15-24(16-14-21)28-20-32(22(2)23-9-5-3-6-10-23)18-17-26(28)27-19-29(35-30(27)31(33)34)25-11-7-4-8-12-25/h3-12,19,21-22,24H,13-18,20H2,1-2H3,(H,33,34).
What are the key properties of 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 485.69 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 154437836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).