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

C15H19N3O4S — CID 82032549

IUPAC3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid
SMILESCCc1cc2c(=O)n(C(C)C(=O)N(C)CCC(=O)O)cnc2s1
InChIInChI=1S/C15H19N3O4S/c1-4-10-7-11-13(23-10)16-8-18(15(11)22)9(2)14(21)17(3)6-5-12(19)20/h7-9H,4-6H2,1-3H3,(H,19,20)
InChIKeyXIEXTLIBVSBQKA-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.51
Rot. Bonds6

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

3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid (PubChem CID 82032549) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid
PubChem CID82032549
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid
SMILESCCc1cc2c(=O)n(C(C)C(=O)N(C)CCC(=O)O)cnc2s1
InChIInChI=1S/C15H19N3O4S/c1-4-10-7-11-13(23-10)16-8-18(15(11)22)9(2)14(21)17(3)6-5-12(19)20/h7-9H,4-6H2,1-3H3,(H,19,20)
InChIKeyXIEXTLIBVSBQKA-UHFFFAOYSA-N
XLogP1.51
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-chlorophenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730262
cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 733684
propan-2-yl 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4151061
3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid
CID 82032691
(2S)-N-(2-ethoxyphenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7729683
(2S)-N-(5-chloro-2-methylphenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730518
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639367
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoic acid
CID 82146687
3-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylpropanamide
CID 51303590
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18203087
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 78814974
N-benzyl-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 733717

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid (CID 82032549) is 3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid is CCc1cc2c(=O)n(C(C)C(=O)N(C)CCC(=O)O)cnc2s1.
What is the InChIKey of 3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid?
The InChIKey is XIEXTLIBVSBQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-4-10-7-11-13(23-10)16-8-18(15(11)22)9(2)14(21)17(3)6-5-12(19)20/h7-9H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid?
3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 82032549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).