3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid

C23H35NO2S — CID 70355911

IUPAC3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid
SMILESCCCC(C)c1cc(C2=C(C3CCC(C)CC3)CCN(C)C2)c(C(=O)O)s1
InChIInChI=1S/C23H35NO2S/c1-5-6-16(3)21-13-19(22(27-21)23(25)26)20-14-24(4)12-11-18(20)17-9-7-15(2)8-10-17/h13,15-17H,5-12,14H2,1-4H3,(H,25,26)
InChIKeyIRGVTLJURIGVBA-UHFFFAOYSA-N
MW389.61 g/mol
LogP6.27
Rot. Bonds6

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

3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid (PubChem CID 70355911) has the molecular formula C23H35NO2S and a molecular weight of 389.61 g/mol. Its IUPAC name is 3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid
PubChem CID70355911
Molecular FormulaC23H35NO2S
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC Name3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid
SMILESCCCC(C)c1cc(C2=C(C3CCC(C)CC3)CCN(C)C2)c(C(=O)O)s1
InChIInChI=1S/C23H35NO2S/c1-5-6-16(3)21-13-19(22(27-21)23(25)26)20-14-24(4)12-11-18(20)17-9-7-15(2)8-10-17/h13,15-17H,5-12,14H2,1-4H3,(H,25,26)
InChIKeyIRGVTLJURIGVBA-UHFFFAOYSA-N
XLogP6.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid (CID 70355911) is 3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid is CCCC(C)c1cc(C2=C(C3CCC(C)CC3)CCN(C)C2)c(C(=O)O)s1.
What is the InChIKey of 3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid?
The InChIKey is IRGVTLJURIGVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2S/c1-5-6-16(3)21-13-19(22(27-21)23(25)26)20-14-24(4)12-11-18(20)17-9-7-15(2)8-10-17/h13,15-17H,5-12,14H2,1-4H3,(H,25,26).
What are the key properties of 3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid?
3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid has a molecular weight of 389.61 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 70355911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).