4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid

C25H29NO10S — CID 11295573

IUPAC4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(NC(=O)COC(=O)CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C25H29NO10S/c1-32-17-12-21(34-3)18(22(13-17)35-4)9-10-37(31)15-16-5-6-20(33-2)19(11-16)26-23(27)14-36-25(30)8-7-24(28)29/h5-6,9-13H,7-8,14-15H2,1-4H3,(H,26,27)(H,28,29)/b10-9+
InChIKeyPRYIYRJEBFDAJA-MDZDMXLPSA-N
MW535.57 g/mol
LogP2.99
Rot. Bonds14

About 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid

4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 11295573) has the molecular formula C25H29NO10S and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid
PubChem CID11295573
Molecular FormulaC25H29NO10S
Molecular Weight535.57 g/mol
Exact Mass535.15
IUPAC Name4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(NC(=O)COC(=O)CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C25H29NO10S/c1-32-17-12-21(34-3)18(22(13-17)35-4)9-10-37(31)15-16-5-6-20(33-2)19(11-16)26-23(27)14-36-25(30)8-7-24(28)29/h5-6,9-13H,7-8,14-15H2,1-4H3,(H,26,27)(H,28,29)/b10-9+
InChIKeyPRYIYRJEBFDAJA-MDZDMXLPSA-N
XLogP2.99
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
CID 68557772
2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid
CID 68562399
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 4-chloro-4-oxobutanoate
CID 11340946
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102581
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
CID 87269860
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-2-methylpropanoic acid
CID 150415614
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
CID 67103049
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 87269886
4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid
CID 67102488
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid
CID 10310996

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid (CID 11295573) is 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid is COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(NC(=O)COC(=O)CCC(=O)O)c2)c(OC)c1.
What is the InChIKey of 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid?
The InChIKey is PRYIYRJEBFDAJA-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H29NO10S/c1-32-17-12-21(34-3)18(22(13-17)35-4)9-10-37(31)15-16-5-6-20(33-2)19(11-16)26-23(27)14-36-25(30)8-7-24(28)29/h5-6,9-13H,7-8,14-15H2,1-4H3,(H,26,27)(H,28,29)/b10-9+.
What are the key properties of 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid?
4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 535.57 g/mol, XLogP of 2.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 11295573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).