[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

C23H18O5S2 — CID 2882609

IUPAC[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C2Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18O5S2/c1-15-7-10-17(11-8-15)30(25,26)28-19-12-9-16(13-20(19)27-2)14-22-23(24)18-5-3-4-6-21(18)29-22/h3-14H,1-2H3
InChIKeyOERFJZDXUYBERT-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.10
Rot. Bonds5

About [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2882609) has the molecular formula C23H18O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2882609
Molecular FormulaC23H18O5S2
Molecular Weight438.53 g/mol
Exact Mass438.06
IUPAC Name[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C2Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18O5S2/c1-15-7-10-17(11-8-15)30(25,26)28-19-12-9-16(13-20(19)27-2)14-22-23(24)18-5-3-4-6-21(18)29-22/h3-14H,1-2H3
InChIKeyOERFJZDXUYBERT-UHFFFAOYSA-N
XLogP5.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.10
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 50871461
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one
CID 1286647
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171128771
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160
[2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 30884365
[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126345702
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126318565
[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
CID 1026998

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 2882609) is [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is COc1cc(C=C2Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OERFJZDXUYBERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S2/c1-15-7-10-17(11-8-15)30(25,26)28-19-12-9-16(13-20(19)27-2)14-22-23(24)18-5-3-4-6-21(18)29-22/h3-14H,1-2H3.
What are the key properties of [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 438.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2882609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).