4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

C21H17N3O2S — CID 28854062

IUPAC4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)c2c(-c3ccccc3)c(C)sc2n1
InChIInChI=1S/C21H17N3O2S/c1-12-17(14-6-4-3-5-7-14)18-19(22-13(2)23-20(18)27-12)24-16-10-8-15(9-11-16)21(25)26/h3-11H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyWYOSNZVYBAZMFU-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.42
Rot. Bonds4

About 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 28854062) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID28854062
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)c2c(-c3ccccc3)c(C)sc2n1
InChIInChI=1S/C21H17N3O2S/c1-12-17(14-6-4-3-5-7-14)18-19(22-13(2)23-20(18)27-12)24-16-10-8-15(9-11-16)21(25)26/h3-11H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyWYOSNZVYBAZMFU-UHFFFAOYSA-N
XLogP5.42
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid 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-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 28854062) is 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(-c3ccccc3)c(C)sc2n1.
What is the InChIKey of 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is WYOSNZVYBAZMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-12-17(14-6-4-3-5-7-14)18-19(22-13(2)23-20(18)27-12)24-16-10-8-15(9-11-16)21(25)26/h3-11H,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 28854062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).