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

C15H11ClN2O2S — CID 58872326

IUPAC6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C15H11ClN2O2S/c1-20-18-15(19)9-6-7-13-11(8-9)17-14(16)10-4-2-3-5-12(10)21-13/h2-8H,1H3,(H,18,19)
InChIKeyATMXGKMDFNZCBI-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.76
Rot. Bonds2

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

6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872326) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872326
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C15H11ClN2O2S/c1-20-18-15(19)9-6-7-13-11(8-9)17-14(16)10-4-2-3-5-12(10)21-13/h2-8H,1H3,(H,18,19)
InChIKeyATMXGKMDFNZCBI-UHFFFAOYSA-N
XLogP3.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.76
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-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872326) is 6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide is CONC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ATMXGKMDFNZCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-20-18-15(19)9-6-7-13-11(8-9)17-14(16)10-4-2-3-5-12(10)21-13/h2-8H,1H3,(H,18,19).
What are the key properties of 6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 318.79 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).