2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid

C19H16O5S — CID 73462839

IUPAC2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=C2Sc3ccccc3C2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16O5S/c1-2-23-15-9-12(7-8-14(15)24-11-18(20)21)10-17-19(22)13-5-3-4-6-16(13)25-17/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyQFUUKQLEPLGKDE-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid (PubChem CID 73462839) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
PubChem CID73462839
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Name2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=C2Sc3ccccc3C2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16O5S/c1-2-23-15-9-12(7-8-14(15)24-11-18(20)21)10-17-19(22)13-5-3-4-6-16(13)25-17/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyQFUUKQLEPLGKDE-UHFFFAOYSA-N
XLogP3.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.88
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-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160
2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2860257
2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421515
2-[2-ethoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421323
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126318565
2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43863271
(2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126329003
2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 6026636
2-[4-[(Z)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 135438320
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 126050475
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
(2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one
CID 695423

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid (CID 73462839) is 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid is CCOc1cc(C=C2Sc3ccccc3C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is QFUUKQLEPLGKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c1-2-23-15-9-12(7-8-14(15)24-11-18(20)21)10-17-19(22)13-5-3-4-6-16(13)25-17/h3-10H,2,11H2,1H3,(H,20,21).
What are the key properties of 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 356.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 73462839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).