1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one

C14H16O2S — CID 105084973

IUPAC1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one
SMILESCCOCCC(=O)Cc1csc2ccccc12
InChIInChI=1S/C14H16O2S/c1-2-16-8-7-12(15)9-11-10-17-14-6-4-3-5-13(11)14/h3-6,10H,2,7-9H2,1H3
InChIKeyAXHHMLXNZZDEAO-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.44
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one

1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one (PubChem CID 105084973) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one
PubChem CID105084973
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one
SMILESCCOCCC(=O)Cc1csc2ccccc12
InChIInChI=1S/C14H16O2S/c1-2-16-8-7-12(15)9-11-10-17-14-6-4-3-5-13(11)14/h3-6,10H,2,7-9H2,1H3
InChIKeyAXHHMLXNZZDEAO-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzothiophen-3-yl)-4-(2-methoxyethoxy)butan-2-one
CID 102927339
4-ethoxy-1-naphthalen-1-ylbutan-2-one
CID 61054445
7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one
CID 116578159
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659
1-(1-benzothiophen-3-yl)-3-propylhexan-2-one
CID 114965645
[1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-yl]hydrazine
CID 105291750
1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one
CID 114965584
2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide
CID 136559478
ethyl 4-(1-benzothiophen-3-ylmethylamino)butanoate
CID 64578346
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
ethyl 1-benzothiophene-3-carboxylate
CID 898679
ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
CID 102639305

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one (CID 105084973) is 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one is CCOCCC(=O)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one?
The InChIKey is AXHHMLXNZZDEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-2-16-8-7-12(15)9-11-10-17-14-6-4-3-5-13(11)14/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one?
1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one has a molecular weight of 248.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one is sourced from PubChem (CID 105084973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).