ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

C29H34N2O4S — CID 130287089

About ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (PubChem CID 130287089) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
• PubChem CID: 130287089
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
• SMILES: CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C29H34N2O4S/c1-3-35-28(32)17-9-4-5-12-20-30-29-24-15-10-11-16-26(24)31(2)36(33,34)27-21-23(18-19-25(27)29)22-13-7-6-8-14-22/h6-8,10-11,13-16,18-19,21,29-30H,3-5,9,12,17,20H2,1-2H3
• InChIKey: IJLAYEBQKQILER-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?

The IUPAC name of ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (CID 130287089) is ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.

What is the SMILES notation for ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?

The canonical SMILES for ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate is CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(-c3ccccc3)ccc21.

What is the InChIKey of ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?

The InChIKey is IJLAYEBQKQILER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-3-35-28(32)17-9-4-5-12-20-30-29-24-15-10-11-16-26(24)31(2)36(33,34)27-21-23(18-19-25(27)29)22-13-7-6-8-14-22/h6-8,10-11,13-16,18-19,21,29-30H,3-5,9,12,17,20H2,1-2H3.

What are the key properties of ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?

ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate has a molecular weight of 506.67 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate is sourced from PubChem (CID 130287089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).