6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C16H12ClFN2OS — CID 42641243

IUPAC6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCF)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C16H12ClFN2OS/c17-15-11-3-1-2-4-13(11)22-14-6-5-10(9-12(14)20-15)16(21)19-8-7-18/h1-6,9H,7-8H2,(H,19,21)
InChIKeyJEFFJKUSBZLQND-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.17
Rot. Bonds3

About 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641243) has the molecular formula C16H12ClFN2OS and a molecular weight of 334.80 g/mol. Its IUPAC name is 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641243
Molecular FormulaC16H12ClFN2OS
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC Name6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCF)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C16H12ClFN2OS/c17-15-11-3-1-2-4-13(11)22-14-6-5-10(9-12(14)20-15)16(21)19-8-7-18/h1-6,9H,7-8H2,(H,19,21)
InChIKeyJEFFJKUSBZLQND-UHFFFAOYSA-N
XLogP4.17
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.17
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, 12b
CID 42617994
Dibenzothiazepine, 12c
CID 42617995
Dibenzothiazepine, 12j
CID 16226526
Dibenzothiazepine, 12g
CID 42617996
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-[3-(4-Methyl-1-piperazinyl)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6619376
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641243) is 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCF)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JEFFJKUSBZLQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2OS/c17-15-11-3-1-2-4-13(11)22-14-6-5-10(9-12(14)20-15)16(21)19-8-7-18/h1-6,9H,7-8H2,(H,19,21).
What are the key properties of 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 334.80 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).