carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C24H32N2O4S2 — CID 157364178

About carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 157364178) has the molecular formula C24H32N2O4S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

• Compound Name: carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• PubChem CID: 157364178
• Molecular Formula: C24H32N2O4S2
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.18
• IUPAC Name: carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• SMILES: CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(SC)ccc21.O=C=O
• InChI: InChI=1S/C23H32N2O2S2.CO2/c1-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25(2)29(26,27)22-17-18(28-3)14-15-20(22)23;2-1-3/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3
• InChIKey: BIZIVKQZMMCAGO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The IUPAC name of carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 157364178) is carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

What is the SMILES notation for carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The canonical SMILES for carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(SC)ccc21.O=C=O.

What is the InChIKey of carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The InChIKey is BIZIVKQZMMCAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S2.CO2/c1-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25(2)29(26,27)22-17-18(28-3)14-15-20(22)23;2-1-3/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;.

What are the key properties of carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 476.66 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 157364178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).