[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate

C19H16O5S — CID 1026998

IUPAC[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C19H16O5S/c1-11(20)24-19-14(22-2)8-12(9-15(19)23-3)10-17-18(21)13-6-4-5-7-16(13)25-17/h4-10H,1-3H3/b17-10+
InChIKeySHAJNCLHIWNGOR-LICLKQGHSA-N
MW356.40 g/mol
LogP3.96
Rot. Bonds4

About [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate

[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate (PubChem CID 1026998) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
PubChem CID1026998
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Name[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C19H16O5S/c1-11(20)24-19-14(22-2)8-12(9-15(19)23-3)10-17-18(21)13-6-4-5-7-16(13)25-17/h4-10H,1-3H3/b17-10+
InChIKeySHAJNCLHIWNGOR-LICLKQGHSA-N
XLogP3.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one
CID 1286647
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2841148
(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-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2860257
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126318565
(2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 124650845

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate (CID 1026998) is [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate is COc1cc(/C=C2/Sc3ccccc3C2=O)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate?
The InChIKey is SHAJNCLHIWNGOR-LICLKQGHSA-N. The full InChI is InChI=1S/C19H16O5S/c1-11(20)24-19-14(22-2)8-12(9-15(19)23-3)10-17-18(21)13-6-4-5-7-16(13)25-17/h4-10H,1-3H3/b17-10+.
What are the key properties of [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate?
[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate has a molecular weight of 356.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 1026998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).