1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one

C19H14OS — CID 134852354

IUPAC1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one
SMILESCCc1c(C(=O)C#Cc2ccccc2)sc2ccccc12
InChIInChI=1S/C19H14OS/c1-2-15-16-10-6-7-11-18(16)21-19(15)17(20)13-12-14-8-4-3-5-9-14/h3-11H,2H2,1H3
InChIKeyATZADVGHADYJMC-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.70
Rot. Bonds2

About 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one

1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one (PubChem CID 134852354) has the molecular formula C19H14OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one
PubChem CID134852354
Molecular FormulaC19H14OS
Molecular Weight290.39 g/mol
Exact Mass290.08
IUPAC Name1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one
SMILESCCc1c(C(=O)C#Cc2ccccc2)sc2ccccc12
InChIInChI=1S/C19H14OS/c1-2-15-16-10-6-7-11-18(16)21-19(15)17(20)13-12-14-8-4-3-5-9-14/h3-11H,2H2,1H3
InChIKeyATZADVGHADYJMC-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 141054220
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907
3-(propylamino)-1-benzothiophene-2-carboxylic acid
CID 122440470
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 61448814

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one (CID 134852354) is 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one is CCc1c(C(=O)C#Cc2ccccc2)sc2ccccc12.
What is the InChIKey of 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one?
The InChIKey is ATZADVGHADYJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14OS/c1-2-15-16-10-6-7-11-18(16)21-19(15)17(20)13-12-14-8-4-3-5-9-14/h3-11H,2H2,1H3.
What are the key properties of 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one?
1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one has a molecular weight of 290.39 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 134852354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).