(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

C24H20O3S — CID 126342381

IUPAC(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C24H20O3S/c1-16-7-9-17(10-8-16)15-27-20-12-11-18(13-21(20)26-2)14-23-24(25)19-5-3-4-6-22(19)28-23/h3-14H,15H2,1-2H3/b23-14-
InChIKeyRDCUKJPPDTVPHT-UCQKPKSFSA-N
MW388.49 g/mol
LogP5.91
Rot. Bonds5

About (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 126342381) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID126342381
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Name(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C24H20O3S/c1-16-7-9-17(10-8-16)15-27-20-12-11-18(13-21(20)26-2)14-23-24(25)19-5-3-4-6-22(19)28-23/h3-14H,15H2,1-2H3/b23-14-
InChIKeyRDCUKJPPDTVPHT-UCQKPKSFSA-N
XLogP5.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2882609
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
(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
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 3562222
(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126106860
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046874
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2264476
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230945
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5287093
(5E)-3-(2-methoxyethyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142008

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 126342381) is (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is RDCUKJPPDTVPHT-UCQKPKSFSA-N. The full InChI is InChI=1S/C24H20O3S/c1-16-7-9-17(10-8-16)15-27-20-12-11-18(13-21(20)26-2)14-23-24(25)19-5-3-4-6-22(19)28-23/h3-14H,15H2,1-2H3/b23-14-.
What are the key properties of (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 388.49 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 126342381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).