5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one

C20H20O6S — CID 71437128

IUPAC5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one
SMILESCOc1cc2c(cc1OC)C(=Cc1ccc(OC)c(OC)c1OC)C(=O)S2
InChIInChI=1S/C20H20O6S/c1-22-14-7-6-11(18(25-4)19(14)26-5)8-13-12-9-15(23-2)16(24-3)10-17(12)27-20(13)21/h6-10H,1-5H3
InChIKeyMVZWZXZKHDSVMQ-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.90
Rot. Bonds6

About 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one

5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one (PubChem CID 71437128) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one.

Molecular Properties

Compound Name5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one
PubChem CID71437128
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one
SMILESCOc1cc2c(cc1OC)C(=Cc1ccc(OC)c(OC)c1OC)C(=O)S2
InChIInChI=1S/C20H20O6S/c1-22-14-7-6-11(18(25-4)19(14)26-5)8-13-12-9-15(23-2)16(24-3)10-17(12)27-20(13)21/h6-10H,1-5H3
InChIKeyMVZWZXZKHDSVMQ-UHFFFAOYSA-N
XLogP3.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one?
The IUPAC name of 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one (CID 71437128) is 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one.
What is the SMILES notation for 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one?
The canonical SMILES for 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one is COc1cc2c(cc1OC)C(=Cc1ccc(OC)c(OC)c1OC)C(=O)S2.
What is the InChIKey of 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one?
The InChIKey is MVZWZXZKHDSVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6S/c1-22-14-7-6-11(18(25-4)19(14)26-5)8-13-12-9-15(23-2)16(24-3)10-17(12)27-20(13)21/h6-10H,1-5H3.
What are the key properties of 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one?
5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one has a molecular weight of 388.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzothiophen-2-one is sourced from PubChem (CID 71437128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).