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

C25H35NO3S — CID 57407001

About 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

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 (PubChem CID 57407001) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 57407001
• Molecular Formula: C25H35NO3S
• Molecular Weight: 429.63 g/mol
• Exact Mass: 429.23
• IUPAC Name: 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
• SMILES: CC1CCC(C2=C(c3cc(C#CC(C)(C)O)sc3C(=O)O)CCN(C(C)C)C2)CC1
• InChI: InChI=1S/C25H35NO3S/c1-16(2)26-13-11-20(22(15-26)18-8-6-17(3)7-9-18)21-14-19(10-12-25(4,5)29)30-23(21)24(27)28/h14,16-18,29H,6-9,11,13,15H2,1-5H3,(H,27,28)
• InChIKey: XADUXIIVTXPYTB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CCC(C2=C(c3cc(C#CC(C)(C)O)sc3C(=O)O)CCN(C(C)C)C2)CC1.

What is the InChIKey of 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?

The InChIKey is XADUXIIVTXPYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-16(2)26-13-11-20(22(15-26)18-8-6-17(3)7-9-18)21-14-19(10-12-25(4,5)29)30-23(21)24(27)28/h14,16-18,29H,6-9,11,13,15H2,1-5H3,(H,27,28).

What are the key properties of 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?

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 has a molecular weight of 429.63 g/mol, XLogP of 5.26, 4 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-[5-(4-methylcyclohexyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57407001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).