diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium

C28H32N3O2S+ — CID 4062526

About diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium

diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium (PubChem CID 4062526) has the molecular formula C28H32N3O2S+ and a molecular weight of 474.65 g/mol. Its IUPAC name is diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium
• PubChem CID: 4062526
• Molecular Formula: C28H32N3O2S+
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.22
• IUPAC Name: diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium
• SMILES: CC[NH+](CC)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)c1ccccc1S2
• InChI: InChI=1S/C28H31N3O2S/c1-4-30(5-2)17-16-29-27(32)22-14-15-26-24(18-22)31(19-21-12-10-20(3)11-13-21)28(33)23-8-6-7-9-25(23)34-26/h6-15,18H,4-5,16-17,19H2,1-3H3,(H,29,32)/p+1
• InChIKey: ZNOMRLQOWVUDQN-UHFFFAOYSA-O
• XLogP: 3.96
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium?

The IUPAC name of diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium (CID 4062526) is diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium.

What is the SMILES notation for diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium?

The canonical SMILES for diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium is CC[NH+](CC)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)c1ccccc1S2.

What is the InChIKey of diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium?

The InChIKey is ZNOMRLQOWVUDQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O2S/c1-4-30(5-2)17-16-29-27(32)22-14-15-26-24(18-22)31(19-21-12-10-20(3)11-13-21)28(33)23-8-6-7-9-25(23)34-26/h6-15,18H,4-5,16-17,19H2,1-3H3,(H,29,32)/p+1.

What are the key properties of diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium?

diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium has a molecular weight of 474.65 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium is sourced from PubChem (CID 4062526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).