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

C21H16N4O3S — CID 10201235

IUPAC4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(-c2cc3ncnc(N/N=C/c4ccc(C(=O)O)cc4)c3s2)cc1
InChIInChI=1S/C21H16N4O3S/c1-28-16-8-6-14(7-9-16)18-10-17-19(29-18)20(23-12-22-17)25-24-11-13-2-4-15(5-3-13)21(26)27/h2-12H,1H3,(H,26,27)(H,22,23,25)/b24-11+
InChIKeyNHYUYKLPAGWHLF-BHGWPJFGSA-N
MW404.45 g/mol
LogP4.51
Rot. Bonds6

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

4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (PubChem CID 10201235) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
PubChem CID10201235
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(-c2cc3ncnc(N/N=C/c4ccc(C(=O)O)cc4)c3s2)cc1
InChIInChI=1S/C21H16N4O3S/c1-28-16-8-6-14(7-9-16)18-10-17-19(29-18)20(23-12-22-17)25-24-11-13-2-4-15(5-3-13)21(26)27/h2-12H,1H3,(H,26,27)(H,22,23,25)/b24-11+
InChIKeyNHYUYKLPAGWHLF-BHGWPJFGSA-N
XLogP4.51
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.51
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'}

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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-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10223767
4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
CID 162138430
4-[(E)-[[6-[4-(hydroxymethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10180290
1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 18383085
4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 73033895
6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 25167010
1-(2-methoxyethyl)-3-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]thiourea
CID 10309522
4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7824518
6-(4-methoxyphenyl)-N-[(3R)-oxolan-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 166238983
3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
CID 89438870
4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 110536941

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (CID 10201235) is 4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is COc1ccc(-c2cc3ncnc(N/N=C/c4ccc(C(=O)O)cc4)c3s2)cc1.
What is the InChIKey of 4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is NHYUYKLPAGWHLF-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-28-16-8-6-14(7-9-16)18-10-17-19(29-18)20(23-12-22-17)25-24-11-13-2-4-15(5-3-13)21(26)27/h2-12H,1H3,(H,26,27)(H,22,23,25)/b24-11+.
What are the key properties of 4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 404.45 g/mol, XLogP of 4.51, 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)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 10201235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).