3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol

C18H20O7S — CID 10894200

IUPAC3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3C(O)S2(=O)=O)cc1OC
InChIInChI=1S/C18H20O7S/c1-22-13-6-5-10(7-14(13)23-2)17-11-8-15(24-3)16(25-4)9-12(11)18(19)26(17,20)21/h5-9,17-19H,1-4H3
InChIKeyBXXGCWZGPJBTKG-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.23
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol

3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol (PubChem CID 10894200) has the molecular formula C18H20O7S and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol
PubChem CID10894200
Molecular FormulaC18H20O7S
Molecular Weight380.42 g/mol
Exact Mass380.09
IUPAC Name3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3C(O)S2(=O)=O)cc1OC
InChIInChI=1S/C18H20O7S/c1-22-13-6-5-10(7-14(13)23-2)17-11-8-15(24-3)16(25-4)9-12(11)18(19)26(17,20)21/h5-9,17-19H,1-4H3
InChIKeyBXXGCWZGPJBTKG-UHFFFAOYSA-N
XLogP2.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol (CID 10894200) is 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol is COc1ccc(C2c3cc(OC)c(OC)cc3C(O)S2(=O)=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol?
The InChIKey is BXXGCWZGPJBTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7S/c1-22-13-6-5-10(7-14(13)23-2)17-11-8-15(24-3)16(25-4)9-12(11)18(19)26(17,20)21/h5-9,17-19H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol?
3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol has a molecular weight of 380.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dioxo-1,3-dihydro-2-benzothiophen-1-ol is sourced from PubChem (CID 10894200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).