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

C20H15N3O2S — CID 1189380

IUPAC4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)O)cc4)c23)cc1
InChIInChI=1S/C20H15N3O2S/c1-12-2-4-13(5-3-12)16-10-26-19-17(16)18(21-11-22-19)23-15-8-6-14(7-9-15)20(24)25/h2-11H,1H3,(H,24,25)(H,21,22,23)
InChIKeyXJONKSWKTASLQP-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.11
Rot. Bonds4

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

4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 1189380) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID1189380
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)O)cc4)c23)cc1
InChIInChI=1S/C20H15N3O2S/c1-12-2-4-13(5-3-12)16-10-26-19-17(16)18(21-11-22-19)23-15-8-6-14(7-9-15)20(24)25/h2-11H,1H3,(H,24,25)(H,21,22,23)
InChIKeyXJONKSWKTASLQP-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 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 1189380) is 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is Cc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)O)cc4)c23)cc1.
What is the InChIKey of 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is XJONKSWKTASLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-12-2-4-13(5-3-12)16-10-26-19-17(16)18(21-11-22-19)23-15-8-6-14(7-9-15)20(24)25/h2-11H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
4-[[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 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1189380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).