4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C16H13N3O4S — CID 28855407

IUPAC4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(CC(=O)O)cc3)c12
InChIInChI=1S/C16H13N3O4S/c1-8-12-14(17-7-18-15(12)24-13(8)16(22)23)19-10-4-2-9(3-5-10)6-11(20)21/h2-5,7H,6H2,1H3,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyWJBDKMDERQUGGR-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.07
Rot. Bonds5

About 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28855407) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28855407
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(CC(=O)O)cc3)c12
InChIInChI=1S/C16H13N3O4S/c1-8-12-14(17-7-18-15(12)24-13(8)16(22)23)19-10-4-2-9(3-5-10)6-11(20)21/h2-5,7H,6H2,1H3,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyWJBDKMDERQUGGR-UHFFFAOYSA-N
XLogP3.07
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-4-(4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855759
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855419
5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 22582739
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28855407) is 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(CC(=O)O)cc3)c12.
What is the InChIKey of 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is WJBDKMDERQUGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-8-12-14(17-7-18-15(12)24-13(8)16(22)23)19-10-4-2-9(3-5-10)6-11(20)21/h2-5,7H,6H2,1H3,(H,20,21)(H,22,23)(H,17,18,19).
What are the key properties of 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28855407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).