2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone

C12H15Cl2NOS — CID 43227260

IUPAC2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(CN1CCCCCC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H15Cl2NOS/c13-11-7-9(12(14)17-11)10(16)8-15-5-3-1-2-4-6-15/h7H,1-6,8H2
InChIKeySZFOABLNDAHUPH-UHFFFAOYSA-N
MW292.23 g/mol
LogP4.11
Rot. Bonds3

About 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone

2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone (PubChem CID 43227260) has the molecular formula C12H15Cl2NOS and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
PubChem CID43227260
Molecular FormulaC12H15Cl2NOS
Molecular Weight292.23 g/mol
Exact Mass291.03
IUPAC Name2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(CN1CCCCCC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H15Cl2NOS/c13-11-7-9(12(14)17-11)10(16)8-15-5-3-1-2-4-6-15/h7H,1-6,8H2
InChIKeySZFOABLNDAHUPH-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 60710450
1-(2,5-dichlorothiophen-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43797009
2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
CID 43227244
1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 55216582
1-(2,5-dichlorothiophen-3-yl)-2-(2,2-dimethylmorpholin-4-yl)ethanone
CID 43797361
1-(2,5-dibromothiophen-3-yl)-2-piperidin-1-ylethanone
CID 43227146
1-(2,5-dichlorothiophen-3-yl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63634616
1-(2,5-dichlorothiophen-3-yl)-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104967877
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 102727232
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 43228932
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 81097946
1-(2,5-dichlorophenyl)-2-pyrrolidin-1-ylethanone
CID 43227584

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone (CID 43227260) is 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone is O=C(CN1CCCCCC1)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The InChIKey is SZFOABLNDAHUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NOS/c13-11-7-9(12(14)17-11)10(16)8-15-5-3-1-2-4-6-15/h7H,1-6,8H2.
What are the key properties of 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone has a molecular weight of 292.23 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone is sourced from PubChem (CID 43227260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).