3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid

C15H19N3O4S — CID 82032710

IUPAC3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid
SMILESCCn1c(C)nc2sc(C(=O)N(C)CCC(=O)O)c(C)c2c1=O
InChIInChI=1S/C15H19N3O4S/c1-5-18-9(3)16-13-11(14(18)21)8(2)12(23-13)15(22)17(4)7-6-10(19)20/h5-7H2,1-4H3,(H,19,20)
InChIKeySTPKHQZDNDOMAE-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.64
Rot. Bonds5

About 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid

3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid (PubChem CID 82032710) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid
PubChem CID82032710
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid
SMILESCCn1c(C)nc2sc(C(=O)N(C)CCC(=O)O)c(C)c2c1=O
InChIInChI=1S/C15H19N3O4S/c1-5-18-9(3)16-13-11(14(18)21)8(2)12(23-13)15(22)17(4)7-6-10(19)20/h5-7H2,1-4H3,(H,19,20)
InChIKeySTPKHQZDNDOMAE-UHFFFAOYSA-N
XLogP1.64
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid with MolForge

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Related Compounds

3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid
CID 39165077
N-benzyl-N,2,3,5-tetramethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23766608
3-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-methylamino]propanoic acid
CID 82032691
3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28899982
N-ethyl-N,2,4,5-tetramethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 134063367
4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
N-(2-methoxyethyl)-2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39084684
N,N-diethyl-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410608
5-[(6-carbamoyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895850
4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896510
4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832590
3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid
CID 122059527

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid (CID 82032710) is 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid is CCn1c(C)nc2sc(C(=O)N(C)CCC(=O)O)c(C)c2c1=O.
What is the InChIKey of 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid?
The InChIKey is STPKHQZDNDOMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-5-18-9(3)16-13-11(14(18)21)8(2)12(23-13)15(22)17(4)7-6-10(19)20/h5-7H2,1-4H3,(H,19,20).
What are the key properties of 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid?
3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 82032710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).