N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H22BrClN2O3S — CID 3403842

About N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3403842) has the molecular formula C29H22BrClN2O3S and a molecular weight of 593.93 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 3403842
• Molecular Formula: C29H22BrClN2O3S
• Molecular Weight: 593.93 g/mol
• Exact Mass: 592.02
• IUPAC Name: N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: COc1ccc(Br)cc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2
• InChI: InChI=1S/C29H22BrClN2O3S/c1-36-25-12-9-21(30)14-20(25)16-32-28(34)19-8-13-27-24(15-19)33(17-18-6-10-22(31)11-7-18)29(35)23-4-2-3-5-26(23)37-27/h2-15H,16-17H2,1H3,(H,32,34)
• InChIKey: NKTOFIBMUCSIEP-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.93
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 3403842) is N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccc(Br)cc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2.

What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is NKTOFIBMUCSIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrClN2O3S/c1-36-25-12-9-21(30)14-20(25)16-32-28(34)19-8-13-27-24(15-19)33(17-18-6-10-22(31)11-7-18)29(35)23-4-2-3-5-26(23)37-27/h2-15H,16-17H2,1H3,(H,32,34).

What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 593.93 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-methoxyphenyl)methyl]-5-[(4-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3403842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).