About N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide
N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 68850476) has the molecular formula C26H30N4O4S2
and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide |
|---|
| PubChem CID | 68850476 |
|---|
| Molecular Formula | C26H30N4O4S2 |
|---|
| Molecular Weight | 526.68 g/mol |
|---|
| Exact Mass | 526.17 |
|---|
| IUPAC Name | N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide |
|---|
| SMILES | CC(CCNC(=O)c1cc2ccccc2s1)CC(=O)NCCCN(C)S(=O)(=O)c1ccc(C#N)cc1 |
|---|
| InChI | InChI=1S/C26H30N4O4S2/c1-19(12-14-29-26(32)24-17-21-6-3-4-7-23(21)35-24)16-25(31)28-13-5-15-30(2)36(33,34)22-10-8-20(18-27)9-11-22/h3-4,6-11,17,19H,5,12-16H2,1-2H3,(H,28,31)(H,29,32) |
|---|
| InChIKey | PJEURPFHBBDBGJ-UHFFFAOYSA-N |
|---|
| XLogP | 3.75 |
|---|
| TPSA | 119.37 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 526.68 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-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 N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide (CID 68850476) is N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide is CC(CCNC(=O)c1cc2ccccc2s1)CC(=O)NCCCN(C)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PJEURPFHBBDBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-19(12-14-29-26(32)24-17-21-6-3-4-7-23(21)35-24)16-25(31)28-13-5-15-30(2)36(33,34)22-10-8-20(18-27)9-11-22/h3-4,6-11,17,19H,5,12-16H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide?
N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(4-cyanophenyl)sulfonyl-methylamino]propylamino]-3-methyl-5-oxopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 68850476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).