2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

C15H13N3O2S — CID 63617886

IUPAC2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc2c(Nc3ccc(C(=O)O)c(C)c3)ncnc2s1
InChIInChI=1S/C15H13N3O2S/c1-8-5-10(3-4-11(8)15(19)20)18-13-12-6-9(2)21-14(12)17-7-16-13/h3-7H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyUWJWEZNHCIAADA-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.75
Rot. Bonds3

About 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 63617886) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID63617886
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc2c(Nc3ccc(C(=O)O)c(C)c3)ncnc2s1
InChIInChI=1S/C15H13N3O2S/c1-8-5-10(3-4-11(8)15(19)20)18-13-12-6-9(2)21-14(12)17-7-16-13/h3-7H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyUWJWEZNHCIAADA-UHFFFAOYSA-N
XLogP3.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
CID 2384232
Thienopyrimidine deriv. 25
CID 6540002
Methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
CID 2453988
4-(5-Allyl-6-methyl-2-(thiophen-3-yl)pyrimidin-4-ylamino)benzoic acid
CID 15950810
Methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate
CID 44583610
4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581120
4-(5-Allyl-6-methyl-2-(thiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585042
4-(4-Fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 118242667
3-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 693084
3-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid hydrochloride
CID 709210
4-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1189380
3-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1189381

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 63617886) is 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is Cc1cc2c(Nc3ccc(C(=O)O)c(C)c3)ncnc2s1.
What is the InChIKey of 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is UWJWEZNHCIAADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-8-5-10(3-4-11(8)15(19)20)18-13-12-6-9(2)21-14(12)17-7-16-13/h3-7H,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 299.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 63617886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).