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

C24H34INO4S — CID 118200257

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

methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate (PubChem CID 118200257) has the molecular formula C24H34INO4S and a molecular weight of 559.51 g/mol. Its IUPAC name is methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
• PubChem CID: 118200257
• Molecular Formula: C24H34INO4S
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.13
• IUPAC Name: methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
• SMILES: COC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(CC2COC(C)(C)O2)C1
• InChI: InChI=1S/C24H34INO4S/c1-15-5-7-16(8-6-15)18-9-10-26(12-17-14-29-24(2,3)30-17)13-20(18)19-11-21(25)31-22(19)23(27)28-4/h11,15-17H,5-10,12-14H2,1-4H3
• InChIKey: LDSXZBBKPBYJAQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate (CID 118200257) is methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate.

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

The canonical SMILES for methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate is COC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(CC2COC(C)(C)O2)C1.

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

The InChIKey is LDSXZBBKPBYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34INO4S/c1-15-5-7-16(8-6-15)18-9-10-26(12-17-14-29-24(2,3)30-17)13-20(18)19-11-21(25)31-22(19)23(27)28-4/h11,15-17H,5-10,12-14H2,1-4H3.

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

methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate has a molecular weight of 559.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate is sourced from PubChem (CID 118200257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).