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

C23H32INO4S — CID 118200255

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

3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid (PubChem CID 118200255) has the molecular formula C23H32INO4S and a molecular weight of 545.48 g/mol. Its IUPAC name is 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid
• PubChem CID: 118200255
• Molecular Formula: C23H32INO4S
• Molecular Weight: 545.48 g/mol
• Exact Mass: 545.11
• IUPAC Name: 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid
• SMILES: CC1CCC(C2=C(c3cc(I)sc3C(=O)O)CN(CC3COC(C)(C)O3)CC2)CC1
• InChI: InChI=1S/C23H32INO4S/c1-14-4-6-15(7-5-14)17-8-9-25(11-16-13-28-23(2,3)29-16)12-19(17)18-10-20(24)30-21(18)22(26)27/h10,14-16H,4-9,11-13H2,1-3H3,(H,26,27)
• InChIKey: BXGAEQQVBRUFDX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid?

The IUPAC name of 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid (CID 118200255) is 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid.

What is the SMILES notation for 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid?

The canonical SMILES for 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(I)sc3C(=O)O)CN(CC3COC(C)(C)O3)CC2)CC1.

What is the InChIKey of 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid?

The InChIKey is BXGAEQQVBRUFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32INO4S/c1-14-4-6-15(7-5-14)17-8-9-25(11-16-13-28-23(2,3)29-16)12-19(17)18-10-20(24)30-21(18)22(26)27/h10,14-16H,4-9,11-13H2,1-3H3,(H,26,27).

What are the key properties of 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid?

3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid has a molecular weight of 545.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylic acid is sourced from PubChem (CID 118200255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).