5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid

C17H15N3O4S — CID 28853946

IUPAC5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid
SMILESCCc1cc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)nc(C)nc2s1
InChIInChI=1S/C17H15N3O4S/c1-3-12-7-13-14(18-8(2)19-15(13)25-12)20-11-5-9(16(21)22)4-10(6-11)17(23)24/h4-7H,3H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)
InChIKeyCWPUTKWZQXDGQP-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.70
Rot. Bonds5

About 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid

5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 28853946) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid
PubChem CID28853946
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid
SMILESCCc1cc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)nc(C)nc2s1
InChIInChI=1S/C17H15N3O4S/c1-3-12-7-13-14(18-8(2)19-15(13)25-12)20-11-5-9(16(21)22)4-10(6-11)17(23)24/h4-7H,3H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)
InChIKeyCWPUTKWZQXDGQP-UHFFFAOYSA-N
XLogP3.70
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
CID 28853924
3-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 654691
4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 16627344
N-(3-chlorophenyl)-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 16627283
3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 1191481
N-(3-chloro-4-fluorophenyl)-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 35475136
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 6487537
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 6460527
1-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 82022327
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-methyl-N-phenylacetamide
CID 39081926
(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoate
CID 6957456
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2-methylpropyl)acetamide
CID 39085002

Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid (CID 28853946) is 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid is CCc1cc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)nc(C)nc2s1.
What is the InChIKey of 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is CWPUTKWZQXDGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-3-12-7-13-14(18-8(2)19-15(13)25-12)20-11-5-9(16(21)22)4-10(6-11)17(23)24/h4-7H,3H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20).
What are the key properties of 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid?
5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 357.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 28853946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).