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

C28H20ClFN2O2S — CID 4672367

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

N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4672367) has the molecular formula C28H20ClFN2O2S and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 4672367
• Molecular Formula: C28H20ClFN2O2S
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.09
• IUPAC Name: N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
• InChI: InChI=1S/C28H20ClFN2O2S/c29-21-12-9-18(10-13-21)16-31-27(33)19-11-14-26-24(15-19)32(17-20-5-1-3-7-23(20)30)28(34)22-6-2-4-8-25(22)35-26/h1-15H,16-17H2,(H,31,33)
• InChIKey: LTCWNZPFDALTLS-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4672367) is N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2.

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

The InChIKey is LTCWNZPFDALTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN2O2S/c29-21-12-9-18(10-13-21)16-31-27(33)19-11-14-26-24(15-19)32(17-20-5-1-3-7-23(20)30)28(34)22-6-2-4-8-25(22)35-26/h1-15H,16-17H2,(H,31,33).

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

N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4672367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).