1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one

C16H16N2OS — CID 70246286

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one
SMILESCc1c(C(=O)CCn2cncc2C)sc2ccccc12
InChIInChI=1S/C16H16N2OS/c1-11-9-17-10-18(11)8-7-14(19)16-12(2)13-5-3-4-6-15(13)20-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyUQVSCSRENPBTIU-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.99
Rot. Bonds4

About 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one

1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one (PubChem CID 70246286) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one
PubChem CID70246286
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one
SMILESCc1c(C(=O)CCn2cncc2C)sc2ccccc12
InChIInChI=1S/C16H16N2OS/c1-11-9-17-10-18(11)8-7-14(19)16-12(2)13-5-3-4-6-15(13)20-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyUQVSCSRENPBTIU-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_thiophene(3)', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55561936
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 111825242
1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 75479100
1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24579581
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24522828
(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 166194679
chloro 3-methyl-1-benzothiophene-2-carboxylate
CID 54436811
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24524108
(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483189
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 17399832
3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride
CID 10298554

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one (CID 70246286) is 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one is Cc1c(C(=O)CCn2cncc2C)sc2ccccc12.
What is the InChIKey of 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one?
The InChIKey is UQVSCSRENPBTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11-9-17-10-18(11)8-7-14(19)16-12(2)13-5-3-4-6-15(13)20-16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one?
1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one has a molecular weight of 284.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzothiophen-2-yl)-3-(5-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 70246286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).