methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate

C23H34INO3S — CID 67991140

IUPACmethyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1CN(CC2CCOC2)CCC1C1CCC(C)CC1
InChIInChI=1S/C23H34INO3S/c1-15-3-5-17(6-4-15)18-7-9-25(12-16-8-10-28-14-16)13-20(18)19-11-21(24)29-22(19)23(26)27-2/h11,15-18,20H,3-10,12-14H2,1-2H3
InChIKeyKOXXYUSHSKKRON-UHFFFAOYSA-N
MW531.50 g/mol
LogP5.41
Rot. Bonds5

About methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate

methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate (PubChem CID 67991140) has the molecular formula C23H34INO3S and a molecular weight of 531.50 g/mol. Its IUPAC name is methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate
PubChem CID67991140
Molecular FormulaC23H34INO3S
Molecular Weight531.50 g/mol
Exact Mass531.13
IUPAC Namemethyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1CN(CC2CCOC2)CCC1C1CCC(C)CC1
InChIInChI=1S/C23H34INO3S/c1-15-3-5-17(6-4-15)18-7-9-25(12-16-8-10-28-14-16)13-20(18)19-11-21(24)29-22(19)23(26)27-2/h11,15-18,20H,3-10,12-14H2,1-2H3
InChIKeyKOXXYUSHSKKRON-UHFFFAOYSA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate (CID 67991140) is methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate is COC(=O)c1sc(I)cc1C1CN(CC2CCOC2)CCC1C1CCC(C)CC1.
What is the InChIKey of methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate?
The InChIKey is KOXXYUSHSKKRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34INO3S/c1-15-3-5-17(6-4-15)18-7-9-25(12-16-8-10-28-14-16)13-20(18)19-11-21(24)29-22(19)23(26)27-2/h11,15-18,20H,3-10,12-14H2,1-2H3.
What are the key properties of methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate?
methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate has a molecular weight of 531.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-3-[4-(4-methylcyclohexyl)-1-(oxolan-3-ylmethyl)piperidin-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 67991140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).