4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

C16H15N3O3S — CID 28856054

IUPAC4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(O)c(Nc2nc(C)nc3sc(C(=O)O)c(C)c23)c1
InChIInChI=1S/C16H15N3O3S/c1-7-4-5-11(20)10(6-7)19-14-12-8(2)13(16(21)22)23-15(12)18-9(3)17-14/h4-6,20H,1-3H3,(H,21,22)(H,17,18,19)
InChIKeyDAJMNQFTSLHBPN-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.76
Rot. Bonds3

About 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28856054) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28856054
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(O)c(Nc2nc(C)nc3sc(C(=O)O)c(C)c23)c1
InChIInChI=1S/C16H15N3O3S/c1-7-4-5-11(20)10(6-7)19-14-12-8(2)13(16(21)22)23-15(12)18-9(3)17-14/h4-6,20H,1-3H3,(H,21,22)(H,17,18,19)
InChIKeyDAJMNQFTSLHBPN-UHFFFAOYSA-N
XLogP3.76
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856101
4-(4-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856079
2,5-dimethyl-4-(quinolin-8-ylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855950
4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855959
4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855823
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3521487
4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855419
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylphenol
CID 91965912
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28853426
2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 28853968

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28856054) is 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1ccc(O)c(Nc2nc(C)nc3sc(C(=O)O)c(C)c23)c1.
What is the InChIKey of 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DAJMNQFTSLHBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-7-4-5-11(20)10(6-7)19-14-12-8(2)13(16(21)22)23-15(12)18-9(3)17-14/h4-6,20H,1-3H3,(H,21,22)(H,17,18,19).
What are the key properties of 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28856054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).