6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C142H121Cl3F2N12O12S6 — CID 159693766

About 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 159693766) has the molecular formula C142H121Cl3F2N12O12S6 and a molecular weight of 2524.36 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 159693766
• Molecular Formula: C142H121Cl3F2N12O12S6
• Molecular Weight: 2524.36 g/mol
• Exact Mass: 2520.66
• IUPAC Name: 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: COCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2.COc1ccccc1C1=Nc2cc(C(=O)NC3CCCCC3)ccc2Sc2ccccc21
• InChI: InChI=1S/C27H26N2O2S.3C23H19ClN2O2S.2C23H19FN2O2S/c1-31-23-13-7-5-11-20(23)26-21-12-6-8-14-24(21)32-25-16-15-18(17-22(25)29-26)27(30)28-19-9-3-2-4-10-19;1-28-13-12-25-23(27)15-10-11-21-19(14-15)26-22(16-6-2-4-8-18(16)24)17-7-3-5-9-20(17)29-21;1-28-12-11-25-23(27)16-9-10-21-19(14-16)26-22(15-5-4-6-17(24)13-15)18-7-2-3-8-20(18)29-21;1-28-13-12-25-23(27)16-8-11-21-19(14-16)26-22(15-6-9-17(24)10-7-15)18-4-2-3-5-20(18)29-21;1-28-12-11-25-23(27)16-9-10-21-19(14-16)26-22(15-5-4-6-17(24)13-15)18-7-2-3-8-20(18)29-21;1-28-13-12-25-23(27)16-8-11-21-19(14-16)26-22(15-6-9-17(24)10-7-15)18-4-2-3-5-20(18)29-21/h5-8,11-17,19H,2-4,9-10H2,1H3,(H,28,30);2-11,14H,12-13H2,1H3,(H,25,27);2-10,13-14H,11-12H2,1H3,(H,25,27);2-11,14H,12-13H2,1H3,(H,25,27);2-10,13-14H,11-12H2,1H3,(H,25,27);2-11,14H,12-13H2,1H3,(H,25,27)
• InChIKey: MWSWDIIDURHHLZ-UHFFFAOYSA-N
• XLogP: 32.11
• TPSA: 304.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2524.36
LogP ≤ 5	32.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 159693766) is 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is COCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2.COc1ccccc1C1=Nc2cc(C(=O)NC3CCCCC3)ccc2Sc2ccccc21.

What is the InChIKey of 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is MWSWDIIDURHHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S.3C23H19ClN2O2S.2C23H19FN2O2S/c1-31-23-13-7-5-11-20(23)26-21-12-6-8-14-24(21)32-25-16-15-18(17-22(25)29-26)27(30)28-19-9-3-2-4-10-19;1-28-13-12-25-23(27)15-10-11-21-19(14-15)26-22(16-6-2-4-8-18(16)24)17-7-3-5-9-20(17)29-21;1-28-12-11-25-23(27)16-9-10-21-19(14-16)26-22(15-5-4-6-17(24)13-15)18-7-2-3-8-20(18)29-21;1-28-13-12-25-23(27)16-8-11-21-19(14-16)26-22(15-6-9-17(24)10-7-15)18-4-2-3-5-20(18)29-21;1-28-12-11-25-23(27)16-9-10-21-19(14-16)26-22(15-5-4-6-17(24)13-15)18-7-2-3-8-20(18)29-21;1-28-13-12-25-23(27)16-8-11-21-19(14-16)26-22(15-6-9-17(24)10-7-15)18-4-2-3-5-20(18)29-21/h5-8,11-17,19H,2-4,9-10H2,1H3,(H,28,30);2-11,14H,12-13H2,1H3,(H,25,27);2-10,13-14H,11-12H2,1H3,(H,25,27);2-11,14H,12-13H2,1H3,(H,25,27);2-10,13-14H,11-12H2,1H3,(H,25,27);2-11,14H,12-13H2,1H3,(H,25,27).

What are the key properties of 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 2524.36 g/mol, XLogP of 32.11, 29 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 159693766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).