6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one

C18H16O2S — CID 70379325

IUPAC6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
SMILESCCOc1ccc2c(c1)SC(=Cc1ccc(C)cc1)C2=O
InChIInChI=1S/C18H16O2S/c1-3-20-14-8-9-15-16(11-14)21-17(18(15)19)10-13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyKKKNDYDYIASAGT-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.72
Rot. Bonds3

About 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one

6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 70379325) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID70379325
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
SMILESCCOc1ccc2c(c1)SC(=Cc1ccc(C)cc1)C2=O
InChIInChI=1S/C18H16O2S/c1-3-20-14-8-9-15-16(11-14)21-17(18(15)19)10-13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyKKKNDYDYIASAGT-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one
CID 70379259
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate
CID 6212794
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2860257
2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one
CID 4099675
(2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one
CID 160509775
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 573387
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one (CID 70379325) is 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one is CCOc1ccc2c(c1)SC(=Cc1ccc(C)cc1)C2=O.
What is the InChIKey of 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is KKKNDYDYIASAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-3-20-14-8-9-15-16(11-14)21-17(18(15)19)10-13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3.
What are the key properties of 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one?
6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 296.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 70379325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).