2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one

C16H10O3S — CID 176765895

IUPAC2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one
SMILESO=C1OC(c2cc3ccccc3s2)Oc2ccccc21
InChIInChI=1S/C16H10O3S/c17-15-11-6-2-3-7-12(11)18-16(19-15)14-9-10-5-1-4-8-13(10)20-14/h1-9,16H
InChIKeyHQOALRLRMIHDDX-UHFFFAOYSA-N
MW282.32 g/mol
LogP4.15
Rot. Bonds1

About 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one

2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one (PubChem CID 176765895) has the molecular formula C16H10O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one
PubChem CID176765895
Molecular FormulaC16H10O3S
Molecular Weight282.32 g/mol
Exact Mass282.04
IUPAC Name2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one
SMILESO=C1OC(c2cc3ccccc3s2)Oc2ccccc21
InChIInChI=1S/C16H10O3S/c17-15-11-6-2-3-7-12(11)18-16(19-15)14-9-10-5-1-4-8-13(10)20-14/h1-9,16H
InChIKeyHQOALRLRMIHDDX-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(1-benzothiophen-2-yl)oxetane
CID 119082125
3-(1-benzothiophen-2-yl)cyclopentan-1-one
CID 102578531
2-(2,2-difluorocyclopropyl)-1-benzothiophene
CID 178074860
4-(1-benzothiophen-2-yl)piperidine
CID 22028239
2-(1-benzofuran-2-yl)-1-benzofuran-3-one
CID 174996642
4-(1-benzothiophen-2-yl)-3-thiophen-3-ylazetidin-2-one
CID 170876449
(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-2-yl)-2H-1,3-benzoxazole
CID 141153446
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
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CID 57099175

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one?
The IUPAC name of 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one (CID 176765895) is 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one is O=C1OC(c2cc3ccccc3s2)Oc2ccccc21.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one?
The InChIKey is HQOALRLRMIHDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O3S/c17-15-11-6-2-3-7-12(11)18-16(19-15)14-9-10-5-1-4-8-13(10)20-14/h1-9,16H.
What are the key properties of 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one?
2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one has a molecular weight of 282.32 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one is sourced from PubChem (CID 176765895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).