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

C22H18N4O3S — CID 10202153

IUPAC4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(-c2sc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc3c2C)cc1
InChIInChI=1S/C22H18N4O3S/c1-13-18-20(30-19(13)15-7-9-17(29-2)10-8-15)21(24-12-23-18)26-25-11-14-3-5-16(6-4-14)22(27)28/h3-12H,1-2H3,(H,27,28)(H,23,24,26)/b25-11+
InChIKeyARDVODNUAHLCNQ-OPEKNORGSA-N
MW418.48 g/mol
LogP4.82
Rot. Bonds6

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

4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (PubChem CID 10202153) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
PubChem CID10202153
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(-c2sc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc3c2C)cc1
InChIInChI=1S/C22H18N4O3S/c1-13-18-20(30-19(13)15-7-9-17(29-2)10-8-15)21(24-12-23-18)26-25-11-14-3-5-16(6-4-14)22(27)28/h3-12H,1-2H3,(H,27,28)(H,23,24,26)/b25-11+
InChIKeyARDVODNUAHLCNQ-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-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid with MolForge

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Related Compounds

4-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10223767
4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10180290
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-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 110536941
methyl 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 6292670
4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
CID 90906572
7-methyl-N-(pyridin-2-ylmethylideneamino)-6-thiophen-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 90734863
4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6896328
4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid
CID 45142933
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 10522535
4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7824518

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (CID 10202153) is 4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is COc1ccc(-c2sc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc3c2C)cc1.
What is the InChIKey of 4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is ARDVODNUAHLCNQ-OPEKNORGSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-13-18-20(30-19(13)15-7-9-17(29-2)10-8-15)21(24-12-23-18)26-25-11-14-3-5-16(6-4-14)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-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[6-(4-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-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 10202153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).