2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide

C31H28N4O4S — CID 4144081

About 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide

2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide (PubChem CID 4144081) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide
• PubChem CID: 4144081
• Molecular Formula: C31H28N4O4S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.18
• IUPAC Name: 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide
• SMILES: CN(C)c1ccc(NC(=O)C(c2cccs2)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
• InChI: InChI=1S/C31H28N4O4S/c1-33(2)23-16-14-22(15-17-23)32-30(38)28(26-13-8-18-40-26)35(19-21-9-4-3-5-10-21)27(36)20-34-25-12-7-6-11-24(25)29(37)31(34)39/h3-18,28H,19-20H2,1-2H3,(H,32,38)
• InChIKey: HSFXDOZQFTUHEL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide (CID 4144081) is 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide is CN(C)c1ccc(NC(=O)C(c2cccs2)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1.

What is the InChIKey of 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide?

The InChIKey is HSFXDOZQFTUHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-33(2)23-16-14-22(15-17-23)32-30(38)28(26-13-8-18-40-26)35(19-21-9-4-3-5-10-21)27(36)20-34-25-12-7-6-11-24(25)29(37)31(34)39/h3-18,28H,19-20H2,1-2H3,(H,32,38).

What are the key properties of 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide?

2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 552.66 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 4144081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).