About methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate
methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate (PubChem CID 156685869) has the molecular formula C29H22N2O4S3
and a molecular weight of 558.71 g/mol. Its IUPAC name is methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate |
|---|
| PubChem CID | 156685869 |
|---|
| Molecular Formula | C29H22N2O4S3 |
|---|
| Molecular Weight | 558.71 g/mol |
|---|
| Exact Mass | 558.07 |
|---|
| IUPAC Name | methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate |
|---|
| SMILES | [C-]#[N+]c1sccc1-c1c(-c2cc(C3CC3C(=O)OC)cs2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 |
|---|
| InChI | InChI=1S/C29H22N2O4S3/c1-17-8-10-19(11-9-17)38(33,34)31-24-7-5-4-6-20(24)26(21-12-13-36-28(21)30-2)27(31)25-14-18(16-37-25)22-15-23(22)29(32)35-3/h4-14,16,22-23H,15H2,1,3H3 |
|---|
| InChIKey | WDYUIKZBZLBYLD-UHFFFAOYSA-N |
|---|
| XLogP | 7.47 |
|---|
| TPSA | 69.73 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 558.71 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-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 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate (CID 156685869) is methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate is [C-]#[N+]c1sccc1-c1c(-c2cc(C3CC3C(=O)OC)cs2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate?
The InChIKey is WDYUIKZBZLBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4S3/c1-17-8-10-19(11-9-17)38(33,34)31-24-7-5-4-6-20(24)26(21-12-13-36-28(21)30-2)27(31)25-14-18(16-37-25)22-15-23(22)29(32)35-3/h4-14,16,22-23H,15H2,1,3H3.
What are the key properties of methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate?
methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate has a molecular weight of 558.71 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]thiophen-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 156685869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).