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

C15H19N3O4S — CID 82032691

IUPAC3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid
SMILESCCc1cc2c(=O)n(CC(=O)N(C)CCC(=O)O)c(C)nc2s1
InChIInChI=1S/C15H19N3O4S/c1-4-10-7-11-14(23-10)16-9(2)18(15(11)22)8-12(19)17(3)6-5-13(20)21/h7H,4-6,8H2,1-3H3,(H,20,21)
InChIKeyHZNJJDDSCMKYGJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.26
Rot. Bonds6

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

3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid (PubChem CID 82032691) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid
PubChem CID82032691
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid
SMILESCCc1cc2c(=O)n(CC(=O)N(C)CCC(=O)O)c(C)nc2s1
InChIInChI=1S/C15H19N3O4S/c1-4-10-7-11-14(23-10)16-9(2)18(15(11)22)8-12(19)17(3)6-5-13(20)21/h7H,4-6,8H2,1-3H3,(H,20,21)
InChIKeyHZNJJDDSCMKYGJ-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid with MolForge

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Related Compounds

N-butyl-2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-methylacetamide
CID 28692371
3-[3-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 82032938
ethyl 2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692313
3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid
CID 82032549
2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28692091
ethyl 4-[(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 28692459
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 28692105
3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid
CID 82032710
6-ethyl-2-methyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 28692485
ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 28692323
6-ethyl-2-methyl-3-[4-(2-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 28692570
3-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 654691

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid (CID 82032691) is 3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid is CCc1cc2c(=O)n(CC(=O)N(C)CCC(=O)O)c(C)nc2s1.
What is the InChIKey of 3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid?
The InChIKey is HZNJJDDSCMKYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-4-10-7-11-14(23-10)16-9(2)18(15(11)22)8-12(19)17(3)6-5-13(20)21/h7H,4-6,8H2,1-3H3,(H,20,21).
What are the key properties of 3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid?
3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.26, 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-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 82032691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).