About methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate (PubChem CID 89367679) has the molecular formula C30H49NO6S2
and a molecular weight of 583.86 g/mol. Its IUPAC name is methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate.
Molecular Properties
| Compound Name | methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate |
|---|
| PubChem CID | 89367679 |
|---|
| Molecular Formula | C30H49NO6S2 |
|---|
| Molecular Weight | 583.86 g/mol |
|---|
| Exact Mass | 583.30 |
|---|
| IUPAC Name | methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate |
|---|
| SMILES | CCCC(CCC(C)C)c1cc(N(C(=O)C2CCC(C)CC2)C2CCC(OS(C)(=O)=O)CC2)c(C(=O)OC)s1 |
|---|
| InChI | InChI=1S/C30H49NO6S2/c1-7-8-22(12-9-20(2)3)27-19-26(28(38-27)30(33)36-5)31(29(32)23-13-10-21(4)11-14-23)24-15-17-25(18-16-24)37-39(6,34)35/h19-25H,7-18H2,1-6H3 |
|---|
| InChIKey | MBJAUAGTKUXFOD-UHFFFAOYSA-N |
|---|
| XLogP | 7.30 |
|---|
| TPSA | 89.98 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 583.86 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-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 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate (CID 89367679) is methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate is CCCC(CCC(C)C)c1cc(N(C(=O)C2CCC(C)CC2)C2CCC(OS(C)(=O)=O)CC2)c(C(=O)OC)s1.
What is the InChIKey of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate?
The InChIKey is MBJAUAGTKUXFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO6S2/c1-7-8-22(12-9-20(2)3)27-19-26(28(38-27)30(33)36-5)31(29(32)23-13-10-21(4)11-14-23)24-15-17-25(18-16-24)37-39(6,34)35/h19-25H,7-18H2,1-6H3.
What are the key properties of methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate?
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate has a molecular weight of 583.86 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 89367679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).