2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid

C13H15N3O4S — CID 122058347

IUPAC2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCOC(=O)c1sc2nc(C)nc(NC(C)C(=O)O)c2c1C
InChIInChI=1S/C13H15N3O4S/c1-5-8-10(14-6(2)12(17)18)15-7(3)16-11(8)21-9(5)13(19)20-4/h6H,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyZSOYBNVIIFQCFY-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.98
Rot. Bonds4

About 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid

2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 122058347) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID122058347
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCOC(=O)c1sc2nc(C)nc(NC(C)C(=O)O)c2c1C
InChIInChI=1S/C13H15N3O4S/c1-5-8-10(14-6(2)12(17)18)15-7(3)16-11(8)21-9(5)13(19)20-4/h6H,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyZSOYBNVIIFQCFY-UHFFFAOYSA-N
XLogP1.98
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133388152
methyl 4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133312098
methyl 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133335765
methyl 4-[1-(3-cyanophenyl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133333184
methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8002219
methyl 4-(cycloheptylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8004574
ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 133311940
methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47054742
(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 7456431
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
methyl 4-[2-(dimethylamino)ethyl-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133356134
2-[(5-methoxy-2,6-dimethylpyrimidin-4-yl)amino]propanoic acid
CID 83839633

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid (CID 122058347) is 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid is COC(=O)c1sc2nc(C)nc(NC(C)C(=O)O)c2c1C.
What is the InChIKey of 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is ZSOYBNVIIFQCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-5-8-10(14-6(2)12(17)18)15-7(3)16-11(8)21-9(5)13(19)20-4/h6H,1-4H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 122058347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).