(11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C28H28ClN3O3S — CID 94486652

About (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 94486652) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 94486652
• Molecular Formula: C28H28ClN3O3S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.15
• IUPAC Name: (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O
• InChI: InChI=1S/C28H28ClN3O3S/c1-2-31-14-6-9-22(31)17-30-27(33)20-12-13-26-24(16-20)32(18-19-7-5-8-21(29)15-19)28(34)23-10-3-4-11-25(23)36(26)35/h3-5,7-8,10-13,15-16,22H,2,6,9,14,17-18H2,1H3,(H,30,33)/t22-,36-/m1/s1
• InChIKey: KNIDSWRBTSFLPK-BUFIKQNTSA-N
• XLogP: 4.88
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 94486652) is (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O.

What is the InChIKey of (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is KNIDSWRBTSFLPK-BUFIKQNTSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-2-31-14-6-9-22(31)17-30-27(33)20-12-13-26-24(16-20)32(18-19-7-5-8-21(29)15-19)28(34)23-10-3-4-11-25(23)36(26)35/h3-5,7-8,10-13,15-16,22H,2,6,9,14,17-18H2,1H3,(H,30,33)/t22-,36-/m1/s1.

What are the key properties of (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

(11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 522.07 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-5-[(3-chlorophenyl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 94486652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).