5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine

C11H9ClFNS — CID 143446789

IUPAC5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine
SMILESCCC1=CSc2ccc(F)cc2C(Cl)=N1
InChIInChI=1S/C11H9ClFNS/c1-2-8-6-15-10-4-3-7(13)5-9(10)11(12)14-8/h3-6H,2H2,1H3
InChIKeyMLTQYCZSMSHCPG-UHFFFAOYSA-N
MW241.72 g/mol
LogP4.17
Rot. Bonds1

About 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine

5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine (PubChem CID 143446789) has the molecular formula C11H9ClFNS and a molecular weight of 241.72 g/mol. Its IUPAC name is 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine.

Molecular Properties

Compound Name5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine
PubChem CID143446789
Molecular FormulaC11H9ClFNS
Molecular Weight241.72 g/mol
Exact Mass241.01
IUPAC Name5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine
SMILESCCC1=CSc2ccc(F)cc2C(Cl)=N1
InChIInChI=1S/C11H9ClFNS/c1-2-8-6-15-10-4-3-7(13)5-9(10)11(12)14-8/h3-6H,2H2,1H3
InChIKeyMLTQYCZSMSHCPG-UHFFFAOYSA-N
XLogP4.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine?
The IUPAC name of 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine (CID 143446789) is 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine.
What is the SMILES notation for 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine?
The canonical SMILES for 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine is CCC1=CSc2ccc(F)cc2C(Cl)=N1.
What is the InChIKey of 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine?
The InChIKey is MLTQYCZSMSHCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNS/c1-2-8-6-15-10-4-3-7(13)5-9(10)11(12)14-8/h3-6H,2H2,1H3.
What are the key properties of 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine?
5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine has a molecular weight of 241.72 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-7-fluoro-1,4-benzothiazepine is sourced from PubChem (CID 143446789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).