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

C16H18ClNOS — CID 693034

IUPACazepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1ccc2c(Cl)c(C(=O)N3CCCCCC3)sc2c1
InChIInChI=1S/C16H18ClNOS/c1-11-6-7-12-13(10-11)20-15(14(12)17)16(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9H2,1H3
InChIKeyCGZXSXDQZDQOGZ-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.88
Rot. Bonds1

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

azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 693034) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
PubChem CID693034
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Nameazepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1ccc2c(Cl)c(C(=O)N3CCCCCC3)sc2c1
InChIInChI=1S/C16H18ClNOS/c1-11-6-7-12-13(10-11)20-15(14(12)17)16(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9H2,1H3
InChIKeyCGZXSXDQZDQOGZ-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 34258379
3-chloro-6-methyl-N-piperidin-1-yl-1-benzothiophene-2-carboxamide
CID 17373888
(3-chloro-6-methyl-1-benzothiophen-2-yl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 27764428
(3-chloro-6-methyl-1-benzothiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17250311
3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3555097
3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 5095032
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398251
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
ethyl (3R)-1-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 2395103
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone (CID 693034) is azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone is Cc1ccc2c(Cl)c(C(=O)N3CCCCCC3)sc2c1.
What is the InChIKey of azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is CGZXSXDQZDQOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-11-6-7-12-13(10-11)20-15(14(12)17)16(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone?
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 307.85 g/mol, XLogP of 4.88, 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-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 693034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).