5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid

C21H15N3O5S — CID 21009455

IUPAC5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(-c2csc3ncnc(Nc4cc(C(=O)O)cc(C(=O)O)c4)c23)cc1
InChIInChI=1S/C21H15N3O5S/c1-29-15-4-2-11(3-5-15)16-9-30-19-17(16)18(22-10-23-19)24-14-7-12(20(25)26)6-13(8-14)21(27)28/h2-10H,1H3,(H,25,26)(H,27,28)(H,22,23,24)
InChIKeyXPIZVKWFYMKRMP-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.51
Rot. Bonds6

About 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid

5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 21009455) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID21009455
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(-c2csc3ncnc(Nc4cc(C(=O)O)cc(C(=O)O)c4)c23)cc1
InChIInChI=1S/C21H15N3O5S/c1-29-15-4-2-11(3-5-15)16-9-30-19-17(16)18(22-10-23-19)24-14-7-12(20(25)26)6-13(8-14)21(27)28/h2-10H,1H3,(H,25,26)(H,27,28)(H,22,23,24)
InChIKeyXPIZVKWFYMKRMP-UHFFFAOYSA-N
XLogP4.51
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 44635770
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21009753
N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide
CID 21010306
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 20997842
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
N-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009652
4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011514
5-phenyl-N-(3,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 26470392
1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 21009523
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid (CID 21009455) is 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid is COc1ccc(-c2csc3ncnc(Nc4cc(C(=O)O)cc(C(=O)O)c4)c23)cc1.
What is the InChIKey of 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is XPIZVKWFYMKRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-29-15-4-2-11(3-5-15)16-9-30-19-17(16)18(22-10-23-19)24-14-7-12(20(25)26)6-13(8-14)21(27)28/h2-10H,1H3,(H,25,26)(H,27,28)(H,22,23,24).
What are the key properties of 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21009455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).