1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone

C13H18ClNOS — CID 55047727

IUPAC1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone
SMILESCc1ccsc1C(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C13H18ClNOS/c1-10-6-9-17-12(10)11(14)13(16)15-7-4-2-3-5-8-15/h6,9,11H,2-5,7-8H2,1H3
InChIKeyPWQWPXFYPGJSNP-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.74
Rot. Bonds2

About 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone

1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone (PubChem CID 55047727) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone
PubChem CID55047727
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone
SMILESCc1ccsc1C(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C13H18ClNOS/c1-10-6-9-17-12(10)11(14)13(16)15-7-4-2-3-5-8-15/h6,9,11H,2-5,7-8H2,1H3
InChIKeyPWQWPXFYPGJSNP-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylthiophen-2-yl)-1-piperidin-1-ylpropan-2-one
CID 116860088
1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone
CID 83979472
3-amino-3-(3-methylthiophen-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851424
1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone
CID 62224830
2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963
2-chloro-2-(3,5-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 62225924
2-(3-methylthiophen-2-yl)-2-piperidin-1-ylethanol
CID 116860167
2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 62226493
2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone
CID 62224276
2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone (CID 55047727) is 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone is Cc1ccsc1C(Cl)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone?
The InChIKey is PWQWPXFYPGJSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-10-6-9-17-12(10)11(14)13(16)15-7-4-2-3-5-8-15/h6,9,11H,2-5,7-8H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone?
1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone has a molecular weight of 271.81 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 55047727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).