1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone

C18H20ClNOS — CID 121146683

IUPAC1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H20ClNOS/c19-17-6-4-15(5-7-17)16-3-1-2-9-20(12-16)18(21)11-14-8-10-22-13-14/h4-8,10,13,16H,1-3,9,11-12H2
InChIKeyKZHRLJSDSGDUFQ-UHFFFAOYSA-N
MW333.88 g/mol
LogP4.74
Rot. Bonds3

About 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone

1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone (PubChem CID 121146683) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone
PubChem CID121146683
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H20ClNOS/c19-17-6-4-15(5-7-17)16-3-1-2-9-20(12-16)18(21)11-14-8-10-22-13-14/h4-8,10,13,16H,1-3,9,11-12H2
InChIKeyKZHRLJSDSGDUFQ-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 121146584
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
CID 121146655
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
(3R)-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94164984
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 29181741
N'-hydroxy-1-(2-thiophen-3-ylacetyl)piperidine-3-carboximidamide
CID 77041855
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 124964074
1-[3-(4-chlorophenyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 118779777
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone (CID 121146683) is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is KZHRLJSDSGDUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c19-17-6-4-15(5-7-17)16-3-1-2-9-20(12-16)18(21)11-14-8-10-22-13-14/h4-8,10,13,16H,1-3,9,11-12H2.
What are the key properties of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone?
1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 333.88 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 121146683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).