4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid

C22H18N4O4S — CID 73033895

IUPAC4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCCOc1ccccc1-c1sc2c(NN=Cc3ccc(C(=O)O)cc3)ncnc2c1O
InChIInChI=1S/C22H18N4O4S/c1-2-30-16-6-4-3-5-15(16)19-18(27)17-20(31-19)21(24-12-23-17)26-25-11-13-7-9-14(10-8-13)22(28)29/h3-12,27H,2H2,1H3,(H,28,29)(H,23,24,26)
InChIKeyLFWKQYMXTKTTOX-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.61
Rot. Bonds7

About 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid

4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (PubChem CID 73033895) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
PubChem CID73033895
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCCOc1ccccc1-c1sc2c(NN=Cc3ccc(C(=O)O)cc3)ncnc2c1O
InChIInChI=1S/C22H18N4O4S/c1-2-30-16-6-4-3-5-15(16)19-18(27)17-20(31-19)21(24-12-23-17)26-25-11-13-7-9-14(10-8-13)22(28)29/h3-12,27H,2H2,1H3,(H,28,29)(H,23,24,26)
InChIKeyLFWKQYMXTKTTOX-UHFFFAOYSA-N
XLogP4.61
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethoxyphenyl)-4-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 11711188
6-(2-ethoxyphenyl)-4-[2-(pyridin-3-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 72996873
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 11567741
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methyl-1H-imidazol-4-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 135520310
4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11712112
methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
CID 11698029
methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
CID 73038919
6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11583533
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-[(E)-[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10223767
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11632774

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (CID 73033895) is 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is CCOc1ccccc1-c1sc2c(NN=Cc3ccc(C(=O)O)cc3)ncnc2c1O.
What is the InChIKey of 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is LFWKQYMXTKTTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-2-30-16-6-4-3-5-15(16)19-18(27)17-20(31-19)21(24-12-23-17)26-25-11-13-7-9-14(10-8-13)22(28)29/h3-12,27H,2H2,1H3,(H,28,29)(H,23,24,26).
What are the key properties of 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 434.48 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 73033895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).