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

C20H15N3O2S — CID 1189381

IUPAC3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1
InChIInChI=1S/C20H15N3O2S/c1-12-5-7-13(8-6-12)16-10-26-19-17(16)18(21-11-22-19)23-15-4-2-3-14(9-15)20(24)25/h2-11H,1H3,(H,24,25)(H,21,22,23)
InChIKeyJXCJXVPOZXENNA-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.11
Rot. Bonds4

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

3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 1189381) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID1189381
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1
InChIInChI=1S/C20H15N3O2S/c1-12-5-7-13(8-6-12)16-10-26-19-17(16)18(21-11-22-19)23-15-4-2-3-14(9-15)20(24)25/h2-11H,1H3,(H,24,25)(H,21,22,23)
InChIKeyJXCJXVPOZXENNA-UHFFFAOYSA-N
XLogP5.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 1189381) is 3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is Cc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is JXCJXVPOZXENNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-12-5-7-13(8-6-12)16-10-26-19-17(16)18(21-11-22-19)23-15-4-2-3-14(9-15)20(24)25/h2-11H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 361.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1189381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).