7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C64H85N7O9S4 — CID 159054438

About 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 159054438) has the molecular formula C64H85N7O9S4 and a molecular weight of 1224.69 g/mol. Its IUPAC name is 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

• Compound Name: 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• PubChem CID: 159054438
• Molecular Formula: C64H85N7O9S4
• Molecular Weight: 1224.69 g/mol
• Exact Mass: 1223.53
• IUPAC Name: 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• SMILES: COCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CSCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC(=O)NCCO
• InChI: InChI=1S/C24H33N3O4S.C21H28N2O3S.C19H24N2O2S2/c1-18-12-13-20-22(17-18)32(30,31)27(2)21-10-7-6-9-19(21)24(20)26-14-8-4-3-5-11-23(29)25-15-16-28;1-16-11-12-18-20(15-16)27(24,25)23(2)19-10-6-5-9-17(19)21(18)22-13-7-4-8-14-26-3;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h6-7,9-10,12-13,17,24,26,28H,3-5,8,11,14-16H2,1-2H3,(H,25,29);5-6,9-12,15,21-22H,4,7-8,13-14H2,1-3H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3
• InChIKey: JXRIHBSNCATUME-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 206.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.69
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The IUPAC name of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 159054438) is 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

What is the SMILES notation for 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The canonical SMILES for 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CSCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC(=O)NCCO.

What is the InChIKey of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The InChIKey is JXRIHBSNCATUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S.C21H28N2O3S.C19H24N2O2S2/c1-18-12-13-20-22(17-18)32(30,31)27(2)21-10-7-6-9-19(21)24(20)26-14-8-4-3-5-11-23(29)25-15-16-28;1-16-11-12-18-20(15-16)27(24,25)23(2)19-10-6-5-9-17(19)21(18)22-13-7-4-8-14-26-3;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h6-7,9-10,12-13,17,24,26,28H,3-5,8,11,14-16H2,1-2H3,(H,25,29);5-6,9-12,15,21-22H,4,7-8,13-14H2,1-3H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3.

What are the key properties of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 1224.69 g/mol, XLogP of 10.07, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 159054438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).