7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide

C33H38N2O6S — CID 22990004

About 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide

7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide (PubChem CID 22990004) has the molecular formula C33H38N2O6S and a molecular weight of 590.74 g/mol. Its IUPAC name is 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide
• PubChem CID: 22990004
• Molecular Formula: C33H38N2O6S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.25
• IUPAC Name: 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide
• SMILES: CCOc1ccc(COc2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1
• InChI: InChI=1S/C33H38N2O6S/c1-3-40-30-10-6-25(7-11-30)23-41-31-12-13-32-27(21-31)20-26(16-19-42(32,37)38)33(36)34-28-8-4-24(5-9-28)22-35(2)29-14-17-39-18-15-29/h4-13,20-21,29H,3,14-19,22-23H2,1-2H3,(H,34,36)
• InChIKey: XDZFMUQMAUWDRH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide?

The IUPAC name of 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide (CID 22990004) is 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide.

What is the SMILES notation for 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide?

The canonical SMILES for 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide is CCOc1ccc(COc2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1.

What is the InChIKey of 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide?

The InChIKey is XDZFMUQMAUWDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6S/c1-3-40-30-10-6-25(7-11-30)23-41-31-12-13-32-27(21-31)20-26(16-19-42(32,37)38)33(36)34-28-8-4-24(5-9-28)22-35(2)29-14-17-39-18-15-29/h4-13,20-21,29H,3,14-19,22-23H2,1-2H3,(H,34,36).

What are the key properties of 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide?

7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide has a molecular weight of 590.74 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide is sourced from PubChem (CID 22990004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).