3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid

C15H19N3O4S — CID 82032938

IUPAC3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
SMILESCCc1cc2c(=O)n(CCC(=O)NCCC(=O)O)c(C)nc2s1
InChIInChI=1S/C15H19N3O4S/c1-3-10-8-11-14(23-10)17-9(2)18(15(11)22)7-5-12(19)16-6-4-13(20)21/h8H,3-7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyGTVGJBVMLNLQOD-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.31
Rot. Bonds7

About 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid

3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid (PubChem CID 82032938) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
PubChem CID82032938
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
SMILESCCc1cc2c(=O)n(CCC(=O)NCCC(=O)O)c(C)nc2s1
InChIInChI=1S/C15H19N3O4S/c1-3-10-8-11-14(23-10)17-9(2)18(15(11)22)7-5-12(19)16-6-4-13(20)21/h8H,3-7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyGTVGJBVMLNLQOD-UHFFFAOYSA-N
XLogP1.31
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid
CID 82032691
2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28692091
3-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 654691
6-ethyl-3-(3-oxobutyl)-2-propylthieno[2,3-d]pyrimidin-4-one
CID 110832674
6-ethyl-2-methyl-3-[4-(2-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 28692570
3-[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900345
N-butyl-2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-methylacetamide
CID 28692371
6-ethyl-2-methyl-3-[4-(3-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 28692564
ethyl 2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692313
ethyl 4-[(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 28692459
3-[2-(4-tert-butylphenoxy)ethyl]-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-one
CID 28692529
2-(6-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 7174412

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid (CID 82032938) is 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid is CCc1cc2c(=O)n(CCC(=O)NCCC(=O)O)c(C)nc2s1.
What is the InChIKey of 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid?
The InChIKey is GTVGJBVMLNLQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-3-10-8-11-14(23-10)17-9(2)18(15(11)22)7-5-12(19)16-6-4-13(20)21/h8H,3-7H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid?
3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 82032938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).