6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide

C14H9ClN2OS — CID 86711153

IUPAC6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide
SMILESNC(=O)c1ccc2c(c1)Sc1ccccc1N=C2Cl
InChIInChI=1S/C14H9ClN2OS/c15-13-9-6-5-8(14(16)18)7-12(9)19-11-4-2-1-3-10(11)17-13/h1-7H,(H2,16,18)
InChIKeyCFAYVEKKGDHRJA-UHFFFAOYSA-N
MW288.76 g/mol
LogP3.57
Rot. Bonds1

About 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide

6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide (PubChem CID 86711153) has the molecular formula C14H9ClN2OS and a molecular weight of 288.76 g/mol. Its IUPAC name is 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide.

Molecular Properties

Compound Name6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide
PubChem CID86711153
Molecular FormulaC14H9ClN2OS
Molecular Weight288.76 g/mol
Exact Mass288.01
IUPAC Name6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide
SMILESNC(=O)c1ccc2c(c1)Sc1ccccc1N=C2Cl
InChIInChI=1S/C14H9ClN2OS/c15-13-9-6-5-8(14(16)18)7-12(9)19-11-4-2-1-3-10(11)17-13/h1-7H,(H2,16,18)
InChIKeyCFAYVEKKGDHRJA-UHFFFAOYSA-N
XLogP3.57
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 145482532
CID 145482532
N'-benzoyl-6-chlorobenzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 16225906
3-Chlorocarbonyl-10,11-dihydro-11-oxodibenzo[b,f][1,4]thiazepin
CID 23464480
4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide
CID 25189452
6-chloro-N-ethoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871836
11-Chloro-dibenzo[b,f][1,4]thiazepine-8-carbonyl chloride
CID 58871863
1-(11-Chloro-dibenzo[b,f][1,4]thiazepine-8-yl)-pentan-1-one
CID 58872170
6-chloro-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872326
11-Chloro-dibenzo[b,f][1,4]thiazepine-carboxylic acid butylamide
CID 69296339
2-(2-Aminophenyl)sulfanylbenzamide
CID 69847421
6-Propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 71055328
1-(6-Chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one
CID 71198764

Frequently Asked Questions

What is the IUPAC name of 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide?
The IUPAC name of 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide (CID 86711153) is 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide.
What is the SMILES notation for 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide?
The canonical SMILES for 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide is NC(=O)c1ccc2c(c1)Sc1ccccc1N=C2Cl.
What is the InChIKey of 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide?
The InChIKey is CFAYVEKKGDHRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2OS/c15-13-9-6-5-8(14(16)18)7-12(9)19-11-4-2-1-3-10(11)17-13/h1-7H,(H2,16,18).
What are the key properties of 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide?
6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide has a molecular weight of 288.76 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide is sourced from PubChem (CID 86711153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).