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

C15H19N3O4S — CID 122059527

IUPAC3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid
SMILESCCOC(=O)c1sc2nc(C)nc(N(C)CCC(=O)O)c2c1C
InChIInChI=1S/C15H19N3O4S/c1-5-22-15(21)12-8(2)11-13(18(4)7-6-10(19)20)16-9(3)17-14(11)23-12/h5-7H2,1-4H3,(H,19,20)
InChIKeyCTHNTOLYWKDHPT-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.40
Rot. Bonds6

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

3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid (PubChem CID 122059527) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid
PubChem CID122059527
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid
SMILESCCOC(=O)c1sc2nc(C)nc(N(C)CCC(=O)O)c2c1C
InChIInChI=1S/C15H19N3O4S/c1-5-22-15(21)12-8(2)11-13(18(4)7-6-10(19)20)16-9(3)17-14(11)23-12/h5-7H2,1-4H3,(H,19,20)
InChIKeyCTHNTOLYWKDHPT-UHFFFAOYSA-N
XLogP2.40
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid with MolForge

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Related Compounds

ethyl 4-[2-hydroxypropyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133274748
methyl 4-[2-(dimethylamino)ethyl-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133356134
ethyl 4-[ethyl(2-hydroxyethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28848730
propan-2-yl 4-[2-hydroxyethyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28847415
4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid
CID 82033181
ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2125577
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid
CID 122059415
ethyl 4-(cyclopentylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963424
1-(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064581
ethyl 4-[[2-(tert-butylamino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 17393383
ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 133311940

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid (CID 122059527) is 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid is CCOC(=O)c1sc2nc(C)nc(N(C)CCC(=O)O)c2c1C.
What is the InChIKey of 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid?
The InChIKey is CTHNTOLYWKDHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-5-22-15(21)12-8(2)11-13(18(4)7-6-10(19)20)16-9(3)17-14(11)23-12/h5-7H2,1-4H3,(H,19,20).
What are the key properties of 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid?
3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid has a molecular weight of 337.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid is sourced from PubChem (CID 122059527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).