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

C16H15N3O2S — CID 28855419

IUPAC4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cccc(Nc2ncnc3sc(C(=O)O)c(C)c23)c1C
InChIInChI=1S/C16H15N3O2S/c1-8-5-4-6-11(9(8)2)19-14-12-10(3)13(16(20)21)22-15(12)18-7-17-14/h4-7H,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyLORFFWPMTWMXCF-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.06
Rot. Bonds3

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

4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28855419) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28855419
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cccc(Nc2ncnc3sc(C(=O)O)c(C)c23)c1C
InChIInChI=1S/C16H15N3O2S/c1-8-5-4-6-11(9(8)2)19-14-12-10(3)13(16(20)21)22-15(12)18-7-17-14/h4-7H,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyLORFFWPMTWMXCF-UHFFFAOYSA-N
XLogP4.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylethyl 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009607
4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855407
4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855823
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421486
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855583
4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421548
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514
5-methyl-4-(4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855759
5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 22582739
N-(2,3-dimethylphenyl)-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009603
3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409683

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28855419) is 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1cccc(Nc2ncnc3sc(C(=O)O)c(C)c23)c1C.
What is the InChIKey of 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LORFFWPMTWMXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-8-5-4-6-11(9(8)2)19-14-12-10(3)13(16(20)21)22-15(12)18-7-17-14/h4-7H,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28855419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).