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

C23H29IN2O4S — CID 126712993

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

ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (PubChem CID 126712993) has the molecular formula C23H29IN2O4S and a molecular weight of 556.47 g/mol. Its IUPAC name is ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
• PubChem CID: 126712993
• Molecular Formula: C23H29IN2O4S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.09
• IUPAC Name: ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
• SMILES: CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)ccc21
• InChI: InChI=1S/C23H29IN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3
• InChIKey: VSRPFEXHQOBBTA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (CID 126712993) is ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.

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

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

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

The InChIKey is VSRPFEXHQOBBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3.

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

ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate has a molecular weight of 556.47 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate is sourced from PubChem (CID 126712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).