4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid

C20H13FN4O2S — CID 90691742

IUPAC4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C/N=N/c2ncnc3cc(-c4ccc(F)cc4)sc23)cc1
InChIInChI=1S/C20H13FN4O2S/c21-15-7-5-13(6-8-15)17-9-16-18(28-17)19(23-11-22-16)25-24-10-12-1-3-14(4-2-12)20(26)27/h1-9,11H,10H2,(H,26,27)/b25-24+
InChIKeyFKCPHBPLTOCABO-OCOZRVBESA-N
MW392.42 g/mol
LogP5.48
Rot. Bonds5

About 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid

4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid (PubChem CID 90691742) has the molecular formula C20H13FN4O2S and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
PubChem CID90691742
Molecular FormulaC20H13FN4O2S
Molecular Weight392.42 g/mol
Exact Mass392.07
IUPAC Name4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C/N=N/c2ncnc3cc(-c4ccc(F)cc4)sc23)cc1
InChIInChI=1S/C20H13FN4O2S/c21-15-7-5-13(6-8-15)17-9-16-18(28-17)19(23-11-22-16)25-24-10-12-1-3-14(4-2-12)20(26)27/h1-9,11H,10H2,(H,26,27)/b25-24+
InChIKeyFKCPHBPLTOCABO-OCOZRVBESA-N
XLogP5.48
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 693084
3-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzoic acid
CID 44406487
4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
CID 127026465
2-[6-(4-Ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 162665981
2-Cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid
CID 164616367
2-Cyclopentyl-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)benzoic acid
CID 164617952
2-Cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid
CID 164621277
3-(4-Amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid
CID 66550560
US9969726, Example 80
CID 118577330
US11839613, Example 414
CID 135380798
US11839613, Example 389
CID 135380799
US11839613, Example 364
CID 135381831

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid (CID 90691742) is 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid is O=C(O)c1ccc(C/N=N/c2ncnc3cc(-c4ccc(F)cc4)sc23)cc1.
What is the InChIKey of 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
The InChIKey is FKCPHBPLTOCABO-OCOZRVBESA-N. The full InChI is InChI=1S/C20H13FN4O2S/c21-15-7-5-13(6-8-15)17-9-16-18(28-17)19(23-11-22-16)25-24-10-12-1-3-14(4-2-12)20(26)27/h1-9,11H,10H2,(H,26,27)/b25-24+.
What are the key properties of 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid?
4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid has a molecular weight of 392.42 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid is sourced from PubChem (CID 90691742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).