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

C19H12ClN3O2S — CID 20997842

IUPAC3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C19H12ClN3O2S/c20-13-6-4-11(5-7-13)15-9-26-18-16(15)17(21-10-22-18)23-14-3-1-2-12(8-14)19(24)25/h1-10H,(H,24,25)(H,21,22,23)
InChIKeyRQZUCMUNQZBEIX-UHFFFAOYSA-N
MW381.84 g/mol
LogP5.45
Rot. Bonds4

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

3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 20997842) has the molecular formula C19H12ClN3O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID20997842
Molecular FormulaC19H12ClN3O2S
Molecular Weight381.84 g/mol
Exact Mass381.03
IUPAC Name3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C19H12ClN3O2S/c20-13-6-4-11(5-7-13)15-9-26-18-16(15)17(21-10-22-18)23-14-3-1-2-12(8-14)19(24)25/h1-10H,(H,24,25)(H,21,22,23)
InChIKeyRQZUCMUNQZBEIX-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

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

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Related Compounds

3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 44635770
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012634
5-(4-chlorophenyl)-N-(3,5-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 3820162
N-[3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 21011861
5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009455
N-(3-bromophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 21010054
N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011857
5-(4-chlorophenyl)-N-(2,6-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695571
N-(3-chloro-4-fluorophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7574829
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 20997842) is 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is RQZUCMUNQZBEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2S/c20-13-6-4-11(5-7-13)15-9-26-18-16(15)17(21-10-22-18)23-14-3-1-2-12(8-14)19(24)25/h1-10H,(H,24,25)(H,21,22,23).
What are the key properties of 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
3-[[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 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 20997842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).