2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide

C25H21NO4S — CID 126318565

IUPAC2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H21NO4S/c1-16-6-5-7-18(12-16)26-24(27)15-30-20-11-10-17(13-21(20)29-2)14-23-25(28)19-8-3-4-9-22(19)31-23/h3-14H,15H2,1-2H3,(H,26,27)/b23-14-
InChIKeyLMCYSKLITCHMIN-UCQKPKSFSA-N
MW431.51 g/mol
LogP5.35
Rot. Bonds6

About 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide

2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126318565) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
PubChem CID126318565
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H21NO4S/c1-16-6-5-7-18(12-16)26-24(27)15-30-20-11-10-17(13-21(20)29-2)14-23-25(28)19-8-3-4-9-22(19)31-23/h3-14H,15H2,1-2H3,(H,26,27)/b23-14-
InChIKeyLMCYSKLITCHMIN-UCQKPKSFSA-N
XLogP5.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.35
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
N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126276362
2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126333385
2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 138388019
2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 1494142
2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 18774104
2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126166024
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 12005234
2-[4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 124664441
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
2-[4-[(E)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126336048
2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126270310

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126318565) is 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide is COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is LMCYSKLITCHMIN-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-16-6-5-7-18(12-16)26-24(27)15-30-20-11-10-17(13-21(20)29-2)14-23-25(28)19-8-3-4-9-22(19)31-23/h3-14H,15H2,1-2H3,(H,26,27)/b23-14-.
What are the key properties of 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 431.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126318565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).