(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one

C17H14O4S — CID 839991

IUPAC(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(OC)c1O
InChIInChI=1S/C17H14O4S/c1-20-12-7-10(8-13(21-2)17(12)19)9-15-16(18)11-5-3-4-6-14(11)22-15/h3-9,19H,1-2H3/b15-9-
InChIKeyQAVXFCTWAOCJHX-DHDCSXOGSA-N
MW314.36 g/mol
LogP3.74
Rot. Bonds3

About (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one

(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 839991) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID839991
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(OC)c1O
InChIInChI=1S/C17H14O4S/c1-20-12-7-10(8-13(21-2)17(12)19)9-15-16(18)11-5-3-4-6-14(11)22-15/h3-9,19H,1-2H3/b15-9-
InChIKeyQAVXFCTWAOCJHX-DHDCSXOGSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
CID 1026998
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one
CID 1286647
2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2860257
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2882609
2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2841148
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126318565
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 3562222

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one (CID 839991) is (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one is COc1cc(/C=C2\Sc3ccccc3C2=O)cc(OC)c1O.
What is the InChIKey of (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is QAVXFCTWAOCJHX-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H14O4S/c1-20-12-7-10(8-13(21-2)17(12)19)9-15-16(18)11-5-3-4-6-14(11)22-15/h3-9,19H,1-2H3/b15-9-.
What are the key properties of (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 314.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 839991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).