4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid

C22H18N4O3S — CID 90906572

IUPAC4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
SMILESCOc1cccc(-c2sc3c(/N=N/Cc4ccc(C(=O)O)cc4)ncnc3c2C)c1
InChIInChI=1S/C22H18N4O3S/c1-13-18-20(30-19(13)16-4-3-5-17(10-16)29-2)21(24-12-23-18)26-25-11-14-6-8-15(9-7-14)22(27)28/h3-10,12H,11H2,1-2H3,(H,27,28)/b26-25+
InChIKeyANTOCOJNCZEPTA-OCEACIFDSA-N
MW418.48 g/mol
LogP5.66
Rot. Bonds6

About 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid

4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid (PubChem CID 90906572) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
PubChem CID90906572
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
SMILESCOc1cccc(-c2sc3c(/N=N/Cc4ccc(C(=O)O)cc4)ncnc3c2C)c1
InChIInChI=1S/C22H18N4O3S/c1-13-18-20(30-19(13)16-4-3-5-17(10-16)29-2)21(24-12-23-18)26-25-11-14-6-8-15(9-7-14)22(27)28/h3-10,12H,11H2,1-2H3,(H,27,28)/b26-25+
InChIKeyANTOCOJNCZEPTA-OCEACIFDSA-N
XLogP5.66
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-(pyridin-3-ylmethyl)diazene
CID 91397560
4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10223767
2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol
CID 91489453
4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10202153
5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
CID 91300419
[7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
CID 91895670
4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid
CID 91897133
5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid
CID 90925844
5-(3-methoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 46785031
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
CID 91340645
(4-fluorophenyl)methyl-(6-phenylthieno[3,2-d]pyrimidin-4-yl)diazene
CID 91443491

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid (CID 90906572) is 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid is COc1cccc(-c2sc3c(/N=N/Cc4ccc(C(=O)O)cc4)ncnc3c2C)c1.
What is the InChIKey of 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The InChIKey is ANTOCOJNCZEPTA-OCEACIFDSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-13-18-20(30-19(13)16-4-3-5-17(10-16)29-2)21(24-12-23-18)26-25-11-14-6-8-15(9-7-14)22(27)28/h3-10,12H,11H2,1-2H3,(H,27,28)/b26-25+.
What are the key properties of 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid has a molecular weight of 418.48 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid is sourced from PubChem (CID 90906572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).