1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone

C18H14O2S — CID 105122149

IUPAC1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESO=C(c1cccc2ccsc12)C1OCCc2ccccc21
InChIInChI=1S/C18H14O2S/c19-16(15-7-3-5-13-9-11-21-18(13)15)17-14-6-2-1-4-12(14)8-10-20-17/h1-7,9,11,17H,8,10H2
InChIKeyVEIAFFZFEZIQAQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.40
Rot. Bonds2

About 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone

1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone (PubChem CID 105122149) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone
PubChem CID105122149
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESO=C(c1cccc2ccsc12)C1OCCc2ccccc21
InChIInChI=1S/C18H14O2S/c19-16(15-7-3-5-13-9-11-21-18(13)15)17-14-6-2-1-4-12(14)8-10-20-17/h1-7,9,11,17H,8,10H2
InChIKeyVEIAFFZFEZIQAQ-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 107361599
3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
CID 105098967
(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 105094079
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
CID 105093543
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone
CID 105122850
N-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 115752894
2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105121305
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone?
The IUPAC name of 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone (CID 105122149) is 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone.
What is the SMILES notation for 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone?
The canonical SMILES for 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone is O=C(c1cccc2ccsc12)C1OCCc2ccccc21.
What is the InChIKey of 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone?
The InChIKey is VEIAFFZFEZIQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c19-16(15-7-3-5-13-9-11-21-18(13)15)17-14-6-2-1-4-12(14)8-10-20-17/h1-7,9,11,17H,8,10H2.
What are the key properties of 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone?
1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone has a molecular weight of 294.38 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone is sourced from PubChem (CID 105122149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).