6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one

C16H14O3S — CID 585576

IUPAC6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one
SMILESCOc1ccc(C2SC(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C16H14O3S/c1-18-11-5-3-10(4-6-11)15-13-8-7-12(19-2)9-14(13)16(17)20-15/h3-9,15H,1-2H3
InChIKeyQXFGLHCTCZODSJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.68
Rot. Bonds3

About 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one

6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one (PubChem CID 585576) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one
PubChem CID585576
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one
SMILESCOc1ccc(C2SC(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C16H14O3S/c1-18-11-5-3-10(4-6-11)15-13-8-7-12(19-2)9-14(13)16(17)20-15/h3-9,15H,1-2H3
InChIKeyQXFGLHCTCZODSJ-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-3-phenyl-3H-2-benzothiophen-1-one
CID 24972502
7-methoxy-3-(4-methoxyphenyl)-4-methyl-3,4-dihydroisochromen-1-one
CID 135033304
3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine
CID 122231507
3-bromo-6-methoxy-2,3-dihydroinden-1-one
CID 23250652
(3S)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;(3R)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 139082868
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
5-hydroxy-2-(4-methoxyphenyl)indene-1,3-dione
CID 22600577
2-(4-methoxyphenyl)thiomorpholin-3-one
CID 14480955
(3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one
CID 102466490
4-(4-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 18361933
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
(1S,9R)-9-amino-5-methoxytricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-one
CID 124706355

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one?
The IUPAC name of 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one (CID 585576) is 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one.
What is the SMILES notation for 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one?
The canonical SMILES for 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one is COc1ccc(C2SC(=O)c3cc(OC)ccc32)cc1.
What is the InChIKey of 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one?
The InChIKey is QXFGLHCTCZODSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-18-11-5-3-10(4-6-11)15-13-8-7-12(19-2)9-14(13)16(17)20-15/h3-9,15H,1-2H3.
What are the key properties of 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one?
6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one has a molecular weight of 286.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one is sourced from PubChem (CID 585576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).