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

C22H18N4O3S — CID 10223767

IUPAC4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1cccc(-c2sc3c(N/N=C/c4ccc(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/h3-12H,1-2H3,(H,27,28)(H,23,24,26)/b25-11+
InChIKeyWFSMWNMKHWBGPA-OPEKNORGSA-N
MW418.48 g/mol
LogP4.82
Rot. Bonds6

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

4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (PubChem CID 10223767) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
PubChem CID10223767
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1cccc(-c2sc3c(N/N=C/c4ccc(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/h3-12H,1-2H3,(H,27,28)(H,23,24,26)/b25-11+
InChIKeyWFSMWNMKHWBGPA-OPEKNORGSA-N
XLogP4.82
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid with MolForge

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Related Compounds

4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10202153
4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10180290
4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
CID 90906572
4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10201235
4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 73033895
4-[(E)-[[2-(3-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19208670
[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-(pyridin-3-ylmethyl)diazene
CID 91397560
methyl 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 6292670
7-methyl-N-(pyridin-2-ylmethylideneamino)-6-thiophen-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 90734863
7-methyl-6-(2-phenylmethoxyphenyl)-N-(pyridin-3-ylmethylideneamino)thieno[3,2-d]pyrimidin-4-amine
CID 152768332
methyl 2-[(2Z)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110534591
[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (CID 10223767) is 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is COc1cccc(-c2sc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc3c2C)c1.
What is the InChIKey of 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is WFSMWNMKHWBGPA-OPEKNORGSA-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/h3-12H,1-2H3,(H,27,28)(H,23,24,26)/b25-11+.
What are the key properties of 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 418.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 10223767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).