azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone

C15H15ClFNOS — CID 2426410

IUPACazepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2cc(F)ccc2c1Cl)N1CCCCCC1
InChIInChI=1S/C15H15ClFNOS/c16-13-11-6-5-10(17)9-12(11)20-14(13)15(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2
InChIKeyXDSMHUSPIJLRBD-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.71
Rot. Bonds1

About azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone

azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 2426410) has the molecular formula C15H15ClFNOS and a molecular weight of 311.81 g/mol. Its IUPAC name is azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID2426410
Molecular FormulaC15H15ClFNOS
Molecular Weight311.81 g/mol
Exact Mass311.05
IUPAC Nameazepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2cc(F)ccc2c1Cl)N1CCCCCC1
InChIInChI=1S/C15H15ClFNOS/c16-13-11-6-5-10(17)9-12(11)20-14(13)15(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2
InChIKeyXDSMHUSPIJLRBD-UHFFFAOYSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569247
(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 34258379
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599
1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 5141239
3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 18157083
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163870
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398251
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166335819
3-chloro-N'-(cyclopropanecarbonyl)-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 26586793
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
CID 149024942

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone (CID 2426410) is azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1sc2cc(F)ccc2c1Cl)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is XDSMHUSPIJLRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNOS/c16-13-11-6-5-10(17)9-12(11)20-14(13)15(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2.
What are the key properties of azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone?
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 311.81 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2426410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).