About 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide
1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide (PubChem CID 170102764) has the molecular formula C30H21FN4O4S2
and a molecular weight of 584.65 g/mol. Its IUPAC name is 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide.
Molecular Properties
| Compound Name | 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide |
|---|
| PubChem CID | 170102764 |
|---|
| Molecular Formula | C30H21FN4O4S2 |
|---|
| Molecular Weight | 584.65 g/mol |
|---|
| Exact Mass | 584.10 |
|---|
| IUPAC Name | 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide |
|---|
| SMILES | Cc1ccc(S(=O)(=O)n2c(-c3cccc(N4CC(C(=O)N=O)C4)c3)c(-c3ccsc3C#N)c3cc(F)ccc32)cc1 |
|---|
| InChI | InChI=1S/C30H21FN4O4S2/c1-18-5-8-23(9-6-18)41(38,39)35-26-10-7-21(31)14-25(26)28(24-11-12-40-27(24)15-32)29(35)19-3-2-4-22(13-19)34-16-20(17-34)30(36)33-37/h2-14,20H,16-17H2,1H3 |
|---|
| InChIKey | PSHDNLCIANTGFL-UHFFFAOYSA-N |
|---|
| XLogP | 6.32 |
|---|
| TPSA | 112.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 584.65 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide 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 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide?
The IUPAC name of 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide (CID 170102764) is 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide.
What is the SMILES notation for 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide?
The canonical SMILES for 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide is Cc1ccc(S(=O)(=O)n2c(-c3cccc(N4CC(C(=O)N=O)C4)c3)c(-c3ccsc3C#N)c3cc(F)ccc32)cc1.
What is the InChIKey of 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide?
The InChIKey is PSHDNLCIANTGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN4O4S2/c1-18-5-8-23(9-6-18)41(38,39)35-26-10-7-21(31)14-25(26)28(24-11-12-40-27(24)15-32)29(35)19-3-2-4-22(13-19)34-16-20(17-34)30(36)33-37/h2-14,20H,16-17H2,1H3.
What are the key properties of 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide?
1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide has a molecular weight of 584.65 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide is sourced from PubChem (CID 170102764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).