6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide

C16H13ClN2O2S — CID 58871836

IUPAC6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCONC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C16H13ClN2O2S/c1-2-21-19-16(20)10-7-8-14-12(9-10)18-15(17)11-5-3-4-6-13(11)22-14/h3-9H,2H2,1H3,(H,19,20)
InChIKeyDCLDLIAWHRIUMX-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.15
Rot. Bonds3

About 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide

6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58871836) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58871836
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCONC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C16H13ClN2O2S/c1-2-21-19-16(20)10-7-8-14-12(9-10)18-15(17)11-5-3-4-6-13(11)22-14/h3-9H,2H2,1H3,(H,19,20)
InChIKeyDCLDLIAWHRIUMX-UHFFFAOYSA-N
XLogP4.15
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58871836) is 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide is CCONC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DCLDLIAWHRIUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-2-21-19-16(20)10-7-8-14-12(9-10)18-15(17)11-5-3-4-6-13(11)22-14/h3-9H,2H2,1H3,(H,19,20).
What are the key properties of 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 332.81 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58871836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).