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

C19H14ClN3O2S — CID 2921424

IUPAC4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C19H13N3O2S.ClH/c23-19(24)13-6-8-14(9-7-13)22-17-16-15(12-4-2-1-3-5-12)10-25-18(16)21-11-20-17;/h1-11H,(H,23,24)(H,20,21,22);1H
InChIKeySLMLGCJGQMPCDV-UHFFFAOYSA-N
MW383.86 g/mol
LogP5.22
Rot. Bonds4

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

4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 2921424) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID2921424
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC Name4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C19H13N3O2S.ClH/c23-19(24)13-6-8-14(9-7-13)22-17-16-15(12-4-2-1-3-5-12)10-25-18(16)21-11-20-17;/h1-11H,(H,23,24)(H,20,21,22);1H
InChIKeySLMLGCJGQMPCDV-UHFFFAOYSA-N
XLogP5.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-phenylthieno[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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride (CID 2921424) is 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1.
What is the InChIKey of 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is SLMLGCJGQMPCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S.ClH/c23-19(24)13-6-8-14(9-7-13)22-17-16-15(12-4-2-1-3-5-12)10-25-18(16)21-11-20-17;/h1-11H,(H,23,24)(H,20,21,22);1H.
What are the key properties of 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 383.86 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2921424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).