ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C33H44N2O2S — CID 143817653

About ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 143817653) has the molecular formula C33H44N2O2S and a molecular weight of 532.79 g/mol. Its IUPAC name is ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 143817653
• Molecular Formula: C33H44N2O2S
• Molecular Weight: 532.79 g/mol
• Exact Mass: 532.31
• IUPAC Name: ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: C=C.CC.CC.CCCC1=Nc2cc(C(=O)NCCc3ccc(OCC)cc3)ccc2Sc2ccccc21
• InChI: InChI=1S/C27H28N2O2S.2C2H6.C2H4/c1-3-7-23-22-8-5-6-9-25(22)32-26-15-12-20(18-24(26)29-23)27(30)28-17-16-19-10-13-21(14-11-19)31-4-2;3*1-2/h5-6,8-15,18H,3-4,7,16-17H2,1-2H3,(H,28,30);2*1-2H3;1-2H2
• InChIKey: FXQZERDOTWRNDQ-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.79
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 143817653) is ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is C=C.CC.CC.CCCC1=Nc2cc(C(=O)NCCc3ccc(OCC)cc3)ccc2Sc2ccccc21.

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

The InChIKey is FXQZERDOTWRNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S.2C2H6.C2H4/c1-3-7-23-22-8-5-6-9-25(22)32-26-15-12-20(18-24(26)29-23)27(30)28-17-16-19-10-13-21(14-11-19)31-4-2;3*1-2/h5-6,8-15,18H,3-4,7,16-17H2,1-2H3,(H,28,30);2*1-2H3;1-2H2.

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

ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 532.79 g/mol, XLogP of 9.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 143817653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).