N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C31H36N2O2S — CID 71055372

About N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 71055372) has the molecular formula C31H36N2O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 71055372
• Molecular Formula: C31H36N2O2S
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.25
• IUPAC Name: N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCCC1=Nc2cc(C(=O)NCCc3ccc(OCC)c([C@H](C)CC)c3)ccc2Sc2ccccc21
• InChI: InChI=1S/C31H36N2O2S/c1-5-10-26-24-11-8-9-12-29(24)36-30-16-14-23(20-27(30)33-26)31(34)32-18-17-22-13-15-28(35-7-3)25(19-22)21(4)6-2/h8-9,11-16,19-21H,5-7,10,17-18H2,1-4H3,(H,32,34)/t21-/m1/s1
• InChIKey: LOQWKLSGIKLEHX-OAQYLSRUSA-N
• XLogP: 7.96
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 71055372) is N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCc3ccc(OCC)c([C@H](C)CC)c3)ccc2Sc2ccccc21.

What is the InChIKey of N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is LOQWKLSGIKLEHX-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36N2O2S/c1-5-10-26-24-11-8-9-12-29(24)36-30-16-14-23(20-27(30)33-26)31(34)32-18-17-22-13-15-28(35-7-3)25(19-22)21(4)6-2/h8-9,11-16,19-21H,5-7,10,17-18H2,1-4H3,(H,32,34)/t21-/m1/s1.

What are the key properties of N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?

N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 500.71 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 71055372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).