6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C23H32N2O2S — CID 130287279

IUPAC6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCCCCCCCNC1C2=CC=CC=C2S(=O)(=O)N(C3=C(C=CC=C13)C)C
InChIInChI=1S/C23H32N2O2S/c1-4-5-6-7-8-11-17-24-22-19-14-9-10-16-21(19)28(26,27)25(3)23-18(2)13-12-15-20(22)23/h9-10,12-16,22,24H,4-8,11,17H2,1-3H3
InChIKeyZQEPUJWLMHBHOO-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.60
Rot. Bonds8

About 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 130287279) has the molecular formula C23H32N2O2S and a molecular weight of 400.60 g/mol. Its IUPAC name is 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID130287279
Molecular FormulaC23H32N2O2S
Molecular Weight400.60 g/mol
Exact Mass400.22
IUPAC Name6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCCCCCCCNC1C2=CC=CC=C2S(=O)(=O)N(C3=C(C=CC=C13)C)C
InChIInChI=1S/C23H32N2O2S/c1-4-5-6-7-8-11-17-24-22-19-14-9-10-16-21(19)28(26,27)25(3)23-18(2)13-12-15-20(22)23/h9-10,12-16,22,24H,4-8,11,17H2,1-3H3
InChIKeyZQEPUJWLMHBHOO-UHFFFAOYSA-N
XLogP5.60
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity574

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 130287279) is 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CCCCCCCCNC1C2=CC=CC=C2S(=O)(=O)N(C3=C(C=CC=C13)C)C.
What is the InChIKey of 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is ZQEPUJWLMHBHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-4-5-6-7-8-11-17-24-22-19-14-9-10-16-21(19)28(26,27)25(3)23-18(2)13-12-15-20(22)23/h9-10,12-16,22,24H,4-8,11,17H2,1-3H3.
What are the key properties of 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 400.60 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 130287279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).