2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium

C32H33FN2O5S3Y-2 — CID 58608041

IUPAC2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium
SMILESCC1=C(CC(=O)Nc2cc[c-]cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.COCCSSCCOC([NH-])=O.[Y]
InChIInChI=1S/C26H21FNO2S.C6H13NO3S2.Y/c1-17-23(14-18-8-11-21(12-9-18)31(2)30)22-13-10-19(27)15-25(22)24(17)16-26(29)28-20-6-4-3-5-7-20;1-9-2-4-11-12-5-3-10-6(7)8;/h4-15H,16H2,1-2H3,(H,28,29);2-5H2,1H3,(H2,7,8);/q-1;;/p-1/b23-14-;;
InChIKeyXWFAWAJRUZCREY-ARWHCIRMSA-M
MW729.73 g/mol
LogP7.92
Rot. Bonds12

About 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium (PubChem CID 58608041) has the molecular formula C32H33FN2O5S3Y-2 and a molecular weight of 729.73 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium
PubChem CID58608041
Molecular FormulaC32H33FN2O5S3Y-2
Molecular Weight729.73 g/mol
Exact Mass729.06
IUPAC Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium
SMILESCC1=C(CC(=O)Nc2cc[c-]cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.COCCSSCCOC([NH-])=O.[Y]
InChIInChI=1S/C26H21FNO2S.C6H13NO3S2.Y/c1-17-23(14-18-8-11-21(12-9-18)31(2)30)22-13-10-19(27)15-25(22)24(17)16-26(29)28-20-6-4-3-5-7-20;1-9-2-4-11-12-5-3-10-6(7)8;/h4-15H,16H2,1-2H3,(H,28,29);2-5H2,1H3,(H2,7,8);/q-1;;/p-1/b23-14-;;
InChIKeyXWFAWAJRUZCREY-ARWHCIRMSA-M
XLogP7.92
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.73
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 71965326
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide
CID 98215956
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide
CID 98215286
2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 97267003
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
CID 174051324
CID 174051324
[4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid
CID 142365718
N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
CID 59810610
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate
CID 70150631
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium (CID 58608041) is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium is CC1=C(CC(=O)Nc2cc[c-]cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.COCCSSCCOC([NH-])=O.[Y].
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium?
The InChIKey is XWFAWAJRUZCREY-ARWHCIRMSA-M. The full InChI is InChI=1S/C26H21FNO2S.C6H13NO3S2.Y/c1-17-23(14-18-8-11-21(12-9-18)31(2)30)22-13-10-19(27)15-25(22)24(17)16-26(29)28-20-6-4-3-5-7-20;1-9-2-4-11-12-5-3-10-6(7)8;/h4-15H,16H2,1-2H3,(H,28,29);2-5H2,1H3,(H2,7,8);/q-1;;/p-1/b23-14-;;.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium?
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium has a molecular weight of 729.73 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium is sourced from PubChem (CID 58608041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).