11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide

C14H12N2O3S — CID 126697166

IUPAC11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESNC(=O)C1=CC2N=Cc3ccccc3S(=O)(=O)C2C=C1
InChIInChI=1S/C14H12N2O3S/c15-14(17)9-5-6-13-11(7-9)16-8-10-3-1-2-4-12(10)20(13,18)19/h1-8,11,13H,(H2,15,17)
InChIKeyJMVBLSGCEIVWQY-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.61
Rot. Bonds1

About 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide

11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126697166) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID126697166
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESNC(=O)C1=CC2N=Cc3ccccc3S(=O)(=O)C2C=C1
InChIInChI=1S/C14H12N2O3S/c15-14(17)9-5-6-13-11(7-9)16-8-10-3-1-2-4-12(10)20(13,18)19/h1-8,11,13H,(H2,15,17)
InChIKeyJMVBLSGCEIVWQY-UHFFFAOYSA-N
XLogP0.61
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 126697166) is 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide is NC(=O)C1=CC2N=Cc3ccccc3S(=O)(=O)C2C=C1.
What is the InChIKey of 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JMVBLSGCEIVWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c15-14(17)9-5-6-13-11(7-9)16-8-10-3-1-2-4-12(10)20(13,18)19/h1-8,11,13H,(H2,15,17).
What are the key properties of 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 288.33 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126697166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).