1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C17H12O3S — CID 105122147

IUPAC1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)c1cccc2ccsc12
InChIInChI=1S/C17H12O3S/c18-15(13-5-1-3-11-7-10-21-17(11)13)12-4-2-6-14-16(12)20-9-8-19-14/h1-7,10H,8-9H2
InChIKeyGGTQBMBGRFIPKA-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.90
Rot. Bonds2

About 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 105122147) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID105122147
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Name1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)c1cccc2ccsc12
InChIInChI=1S/C17H12O3S/c18-15(13-5-1-3-11-7-10-21-17(11)13)12-4-2-6-14-16(12)20-9-8-19-14/h1-7,10H,8-9H2
InChIKeyGGTQBMBGRFIPKA-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-7-yl-(2-fluorophenyl)methanone
CID 81152936
2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
CID 105085688
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
CID 61056888
1-benzothiophen-7-yl-(2,6-dichlorophenyl)methanone
CID 115791052
1-benzothiophen-7-yl-(4-bromophenyl)methanone
CID 81153042
1-benzothiophen-7-yl-(2,5-difluorophenyl)methanone
CID 81153363
1-benzothiophen-7-yl-(3,4-difluorophenyl)methanone
CID 81154298
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 105120682
1-benzothiophen-7-yl-(3,4,5-trifluorophenyl)methanone
CID 81153538
1-benzothiophen-7-yl(cyclohexen-1-yl)methanone
CID 103450051
1-benzothiophen-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102811827
(4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 106764282

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 105122147) is 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is O=C(c1cccc2c1OCCO2)c1cccc2ccsc12.
What is the InChIKey of 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is GGTQBMBGRFIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S/c18-15(13-5-1-3-11-7-10-21-17(11)13)12-4-2-6-14-16(12)20-9-8-19-14/h1-7,10H,8-9H2.
What are the key properties of 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 296.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 105122147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).