4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one

C13H15NOS — CID 115235591

IUPAC4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one
SMILESCC(=O)CCN(C)c1csc2ccccc12
InChIInChI=1S/C13H15NOS/c1-10(15)7-8-14(2)12-9-16-13-6-4-3-5-11(12)13/h3-6,9H,7-8H2,1-2H3
InChIKeyDYYNCWMLTIGCEL-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.32
Rot. Bonds4

About 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one

4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one (PubChem CID 115235591) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one.

Molecular Properties

Compound Name4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one
PubChem CID115235591
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one
SMILESCC(=O)CCN(C)c1csc2ccccc12
InChIInChI=1S/C13H15NOS/c1-10(15)7-8-14(2)12-9-16-13-6-4-3-5-11(12)13/h3-6,9H,7-8H2,1-2H3
InChIKeyDYYNCWMLTIGCEL-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-3-yl)-2-hydroxy-N-methylacetamide
CID 115139778
N'-(1-benzothiophen-3-yl)-N,N'-dimethylmethanediamine
CID 115226761
N'-(1-benzothiophen-3-yl)-N',2,2-trimethylbutane-1,4-diamine
CID 115204843
N-(1-benzothiophen-3-yl)-N-methyl-2-(methylamino)acetamide
CID 115151908
2-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methylbutanamide
CID 115186945
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
5-amino-5-(1-benzothiophen-3-yl)pentan-2-one
CID 116940781
3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117042928
1-benzothiophen-3-yl(methyl)cyanamide
CID 117043270
2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol
CID 115137486
2-N-(1-benzothiophen-3-yl)-2-N-methylpropane-1,2-diamine
CID 117039948

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one?
The IUPAC name of 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one (CID 115235591) is 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one.
What is the SMILES notation for 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one?
The canonical SMILES for 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one is CC(=O)CCN(C)c1csc2ccccc12.
What is the InChIKey of 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one?
The InChIKey is DYYNCWMLTIGCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-10(15)7-8-14(2)12-9-16-13-6-4-3-5-11(12)13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one?
4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one has a molecular weight of 233.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one is sourced from PubChem (CID 115235591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).