7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide

C34H40N2O6S — CID 3009395

About 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide

7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide (PubChem CID 3009395) has the molecular formula C34H40N2O6S and a molecular weight of 604.77 g/mol. Its IUPAC name is 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
• PubChem CID: 3009395
• Molecular Formula: C34H40N2O6S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.26
• IUPAC Name: 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
• SMILES: CCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1
• InChI: InChI=1S/C34H40N2O6S/c1-3-40-19-20-42-32-11-6-26(7-12-32)27-8-13-33-29(22-27)23-28(16-21-43(33,38)39)34(37)35-30-9-4-25(5-10-30)24-36(2)31-14-17-41-18-15-31/h4-13,22-23,31H,3,14-21,24H2,1-2H3,(H,35,37)
• InChIKey: WRFBEQOISDTOTD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide?

The IUPAC name of 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide (CID 3009395) is 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide.

What is the SMILES notation for 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide?

The canonical SMILES for 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide is CCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1.

What is the InChIKey of 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide?

The InChIKey is WRFBEQOISDTOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O6S/c1-3-40-19-20-42-32-11-6-26(7-12-32)27-8-13-33-29(22-27)23-28(16-21-43(33,38)39)34(37)35-30-9-4-25(5-10-30)24-36(2)31-14-17-41-18-15-31/h4-13,22-23,31H,3,14-21,24H2,1-2H3,(H,35,37).

What are the key properties of 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide?

7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide has a molecular weight of 604.77 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide is sourced from PubChem (CID 3009395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).