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

C29H33NO2S — CID 57406815

IUPAC3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(C#CC4(c5ccccc5)CC4)sc3C(=O)O)CCN(C)C2)CC1
InChIInChI=1S/C29H33NO2S/c1-20-8-10-21(11-9-20)26-19-30(2)17-13-24(26)25-18-23(33-27(25)28(31)32)12-14-29(15-16-29)22-6-4-3-5-7-22/h3-7,18,20-21H,8-11,13,15-17,19H2,1-2H3,(H,31,32)
InChIKeyIMBOWBJLFVFZBI-UHFFFAOYSA-N
MW459.66 g/mol
LogP6.45
Rot. Bonds4

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

3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid (PubChem CID 57406815) has the molecular formula C29H33NO2S and a molecular weight of 459.66 g/mol. Its IUPAC name is 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid
PubChem CID57406815
Molecular FormulaC29H33NO2S
Molecular Weight459.66 g/mol
Exact Mass459.22
IUPAC Name3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(C#CC4(c5ccccc5)CC4)sc3C(=O)O)CCN(C)C2)CC1
InChIInChI=1S/C29H33NO2S/c1-20-8-10-21(11-9-20)26-19-30(2)17-13-24(26)25-18-23(33-27(25)28(31)32)12-14-29(15-16-29)22-6-4-3-5-7-22/h3-7,18,20-21H,8-11,13,15-17,19H2,1-2H3,(H,31,32)
InChIKeyIMBOWBJLFVFZBI-UHFFFAOYSA-N
XLogP6.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid (CID 57406815) is 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(C#CC4(c5ccccc5)CC4)sc3C(=O)O)CCN(C)C2)CC1.
What is the InChIKey of 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid?
The InChIKey is IMBOWBJLFVFZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2S/c1-20-8-10-21(11-9-20)26-19-30(2)17-13-24(26)25-18-23(33-27(25)28(31)32)12-14-29(15-16-29)22-6-4-3-5-7-22/h3-7,18,20-21H,8-11,13,15-17,19H2,1-2H3,(H,31,32).
What are the key properties of 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid?
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid has a molecular weight of 459.66 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57406815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).