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

C20H16ClN3O3S — CID 44635770

IUPAC3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
SMILESCOc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1.Cl
InChIInChI=1S/C20H15N3O3S.ClH/c1-26-15-7-5-12(6-8-15)16-10-27-19-17(16)18(21-11-22-19)23-14-4-2-3-13(9-14)20(24)25;/h2-11H,1H3,(H,24,25)(H,21,22,23);1H
InChIKeySJHAPIFLLBSWKD-UHFFFAOYSA-N
MW413.89 g/mol
LogP5.23
Rot. Bonds5

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

3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride (PubChem CID 44635770) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
PubChem CID44635770
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
SMILESCOc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1.Cl
InChIInChI=1S/C20H15N3O3S.ClH/c1-26-15-7-5-12(6-8-15)16-10-27-19-17(16)18(21-11-22-19)23-14-4-2-3-13(9-14)20(24)25;/h2-11H,1H3,(H,24,25)(H,21,22,23);1H
InChIKeySJHAPIFLLBSWKD-UHFFFAOYSA-N
XLogP5.23
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.89
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009455
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 20997842
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21009753
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
N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide
CID 21010306
N-[3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 21011861
5-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010174
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011857
5-(4-methylphenyl)-N-(3-phenoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2391301
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride (CID 44635770) is 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride is COc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1.Cl.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
The InChIKey is SJHAPIFLLBSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S.ClH/c1-26-15-7-5-12(6-8-15)16-10-27-19-17(16)18(21-11-22-19)23-14-4-2-3-13(9-14)20(24)25;/h2-11H,1H3,(H,24,25)(H,21,22,23);1H.
What are the key properties of 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride?
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride has a molecular weight of 413.89 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 44635770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).