4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid

C19H12ClN3O2S — CID 1191479

IUPAC4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C19H12ClN3O2S/c20-13-5-1-11(2-6-13)15-9-26-18-16(15)17(21-10-22-18)23-14-7-3-12(4-8-14)19(24)25/h1-10H,(H,24,25)(H,21,22,23)
InChIKeyHKTPYABMSOROAE-UHFFFAOYSA-N
MW381.84 g/mol
LogP5.45
Rot. Bonds4

About 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid

4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 1191479) has the molecular formula C19H12ClN3O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID1191479
Molecular FormulaC19H12ClN3O2S
Molecular Weight381.84 g/mol
Exact Mass381.03
IUPAC Name4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C19H12ClN3O2S/c20-13-5-1-11(2-6-13)15-9-26-18-16(15)17(21-10-22-18)23-14-7-3-12(4-8-14)19(24)25/h1-10H,(H,24,25)(H,21,22,23)
InChIKeyHKTPYABMSOROAE-UHFFFAOYSA-N
XLogP5.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.84
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 1191479) is 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is HKTPYABMSOROAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2S/c20-13-5-1-11(2-6-13)15-9-26-18-16(15)17(21-10-22-18)23-14-7-3-12(4-8-14)19(24)25/h1-10H,(H,24,25)(H,21,22,23).
What are the key properties of 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 381.84 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1191479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).