4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid

C26H27NO7S — CID 67102610

IUPAC4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid
SMILESCOc1cc(OC)c(C=CS(=O)Cc2cc(C(=O)O)c(-c3ccccc3OC)cc2N)c(OC)c1
InChIInChI=1S/C26H27NO7S/c1-31-17-12-24(33-3)19(25(13-17)34-4)9-10-35(30)15-16-11-21(26(28)29)20(14-22(16)27)18-7-5-6-8-23(18)32-2/h5-14H,15,27H2,1-4H3,(H,28,29)
InChIKeyKTXOICNPMRMDCU-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.59
Rot. Bonds10

About 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid

4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid (PubChem CID 67102610) has the molecular formula C26H27NO7S and a molecular weight of 497.57 g/mol. Its IUPAC name is 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid
PubChem CID67102610
Molecular FormulaC26H27NO7S
Molecular Weight497.57 g/mol
Exact Mass497.15
IUPAC Name4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid
SMILESCOc1cc(OC)c(C=CS(=O)Cc2cc(C(=O)O)c(-c3ccccc3OC)cc2N)c(OC)c1
InChIInChI=1S/C26H27NO7S/c1-31-17-12-24(33-3)19(25(13-17)34-4)9-10-35(30)15-16-11-21(26(28)29)20(14-22(16)27)18-7-5-6-8-23(18)32-2/h5-14H,15,27H2,1-4H3,(H,28,29)
InChIKeyKTXOICNPMRMDCU-UHFFFAOYSA-N
XLogP4.59
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid?
The IUPAC name of 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid (CID 67102610) is 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid?
The canonical SMILES for 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid is COc1cc(OC)c(C=CS(=O)Cc2cc(C(=O)O)c(-c3ccccc3OC)cc2N)c(OC)c1.
What is the InChIKey of 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid?
The InChIKey is KTXOICNPMRMDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7S/c1-31-17-12-24(33-3)19(25(13-17)34-4)9-10-35(30)15-16-11-21(26(28)29)20(14-22(16)27)18-7-5-6-8-23(18)32-2/h5-14H,15,27H2,1-4H3,(H,28,29).
What are the key properties of 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid?
4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid has a molecular weight of 497.57 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methoxyphenyl)-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]benzoic acid is sourced from PubChem (CID 67102610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).