methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C26H28N4O5S2 — CID 90845539

About methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90845539) has the molecular formula C26H28N4O5S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 90845539
• Molecular Formula: C26H28N4O5S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.15
• IUPAC Name: methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1cccs1
• InChI: InChI=1S/C26H28N4O5S2/c1-29(2)13-14-30(37(4,33)34)19-10-8-18(9-11-19)27-24(22-6-5-15-36-22)23-20-12-7-17(26(32)35-3)16-21(20)28-25(23)31/h5-12,15-16,23H,13-14H2,1-4H3,(H,28,31)/b27-24+
• InChIKey: MJYYGQRHBYKQEI-SOYKGTTHSA-N
• XLogP: 3.72
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90845539) is methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1cccs1.

What is the InChIKey of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is MJYYGQRHBYKQEI-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H28N4O5S2/c1-29(2)13-14-30(37(4,33)34)19-10-8-18(9-11-19)27-24(22-6-5-15-36-22)23-20-12-7-17(26(32)35-3)16-21(20)28-25(23)31/h5-12,15-16,23H,13-14H2,1-4H3,(H,28,31)/b27-24+.

What are the key properties of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90845539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).