6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C20H12ClFN2OS — CID 70997574

IUPAC6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(F)c1)c1ccccc1S2
InChIInChI=1S/C20H12ClFN2OS/c21-14-7-5-11(9-15(14)22)19-13-3-1-2-4-17(13)26-18-8-6-12(20(23)25)10-16(18)24-19/h1-10H,(H2,23,25)
InChIKeyRQOQGSXMRIEXAC-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.21
Rot. Bonds2

About 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 70997574) has the molecular formula C20H12ClFN2OS and a molecular weight of 382.85 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID70997574
Molecular FormulaC20H12ClFN2OS
Molecular Weight382.85 g/mol
Exact Mass382.03
IUPAC Name6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(F)c1)c1ccccc1S2
InChIInChI=1S/C20H12ClFN2OS/c21-14-7-5-11(9-15(14)22)19-13-3-1-2-4-17(13)26-18-8-6-12(20(23)25)10-16(18)24-19/h1-10H,(H2,23,25)
InChIKeyRQOQGSXMRIEXAC-UHFFFAOYSA-N
XLogP5.21
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12g
CID 42617996
Dibenzothiazepine, 13
CID 42617998
N-(3-Chlorobenzyl)-11-(4-fluorophenyl)-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 44591625
6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 44591626
N-butyl-6-(3,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 44591648
N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)-11,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 44591716
2-Chloro-11-ethyl-N-(2-phenylethyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990554
N-[2-(4-Chlorophenyl)ethyl]-2,11-dimethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990568
N-(2-Chlorobenzyl)-11-ethyl-2-methyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 16034285
N-Benzyl-2-chloro-N,11-dimethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6621698

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 70997574) is 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is NC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RQOQGSXMRIEXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2OS/c21-14-7-5-11(9-15(14)22)19-13-3-1-2-4-17(13)26-18-8-6-12(20(23)25)10-16(18)24-19/h1-10H,(H2,23,25).
What are the key properties of 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 382.85 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 70997574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).