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

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

5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid (PubChem CID 67976103) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name	5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
PubChem CID	67976103
Molecular Formula	C23H31NO3S
Molecular Weight	401.57 g/mol
Exact Mass	401.20
IUPAC Name	5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
SMILES	CC1CCC(C2=C(c3cc(C#CC(C)(C)O)sc3C(=O)O)CCN(C)C2)CC1
InChI	InChI=1S/C23H31NO3S/c1-15-5-7-16(8-6-15)20-14-24(4)12-10-18(20)19-13-17(9-11-23(2,3)27)28-21(19)22(25)26/h13,15-16,27H,5-8,10,12,14H2,1-4H3,(H,25,26)
InChIKey	YPQILKKTHBUXCD-UHFFFAOYSA-N
XLogP	4.48
TPSA	60.77 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid?

The IUPAC name of 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) is 5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(C#CC(C)(C)O)sc3C(=O)O)CCN(C)C2)CC1.

What is the InChIKey of 5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid?

The InChIKey is YPQILKKTHBUXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-15-5-7-16(8-6-15)20-14-24(4)12-10-18(20)19-13-17(9-11-23(2,3)27)28-21(19)22(25)26/h13,15-16,27H,5-8,10,12,14H2,1-4H3,(H,25,26).

What are the key properties of 5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid?

5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 401.57 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67976103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).