N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide

C18H17ClN2OS — CID 69296339

IUPACN-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide
SMILESCCCCNC(=O)c1cccc2c1C(Cl)=Nc1ccccc1S2
InChIInChI=1S/C18H17ClN2OS/c1-2-3-11-20-18(22)12-7-6-10-15-16(12)17(19)21-13-8-4-5-9-14(13)23-15/h4-10H,2-3,11H2,1H3,(H,20,22)
InChIKeyRECWFPSIGPFNEC-UHFFFAOYSA-N
MW344.87 g/mol
LogP5.00
Rot. Bonds4

About N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide

N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide (PubChem CID 69296339) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide
PubChem CID69296339
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC NameN-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide
SMILESCCCCNC(=O)c1cccc2c1C(Cl)=Nc1ccccc1S2
InChIInChI=1S/C18H17ClN2OS/c1-2-3-11-20-18(22)12-7-6-10-15-16(12)17(19)21-13-8-4-5-9-14(13)23-15/h4-10H,2-3,11H2,1H3,(H,20,22)
InChIKeyRECWFPSIGPFNEC-UHFFFAOYSA-N
XLogP5.00
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide?
The IUPAC name of N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide (CID 69296339) is N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide.
What is the SMILES notation for N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide?
The canonical SMILES for N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide is CCCCNC(=O)c1cccc2c1C(Cl)=Nc1ccccc1S2.
What is the InChIKey of N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide?
The InChIKey is RECWFPSIGPFNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-2-3-11-20-18(22)12-7-6-10-15-16(12)17(19)21-13-8-4-5-9-14(13)23-15/h4-10H,2-3,11H2,1H3,(H,20,22).
What are the key properties of N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide?
N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide has a molecular weight of 344.87 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chlorobenzo[b][1,4]benzothiazepine-7-carboxamide is sourced from PubChem (CID 69296339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).