2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid

C10H11N3O3S — CID 82019431

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid
SMILESCc1sc2nnn(C(C)C(=O)O)c(=O)c2c1C
InChIInChI=1S/C10H11N3O3S/c1-4-6(3)17-8-7(4)9(14)13(12-11-8)5(2)10(15)16/h5H,1-3H3,(H,15,16)
InChIKeyANOJMSDJHHXWHQ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.12
Rot. Bonds2

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid

2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid (PubChem CID 82019431) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid
PubChem CID82019431
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid
SMILESCc1sc2nnn(C(C)C(=O)O)c(=O)c2c1C
InChIInChI=1S/C10H11N3O3S/c1-4-6(3)17-8-7(4)9(14)13(12-11-8)5(2)10(15)16/h5H,1-3H3,(H,15,16)
InChIKeyANOJMSDJHHXWHQ-UHFFFAOYSA-N
XLogP1.12
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 1434539
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 7453906
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 7453909
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)butanoic acid
CID 82019422
2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 115407865
benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 731227
(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 7456431
butan-2-yl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 47588749
(2S)-N-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 7540909
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-phenylpropanamide
CID 44641175
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid (CID 82019431) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid is Cc1sc2nnn(C(C)C(=O)O)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid?
The InChIKey is ANOJMSDJHHXWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-4-6(3)17-8-7(4)9(14)13(12-11-8)5(2)10(15)16/h5H,1-3H3,(H,15,16).
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid?
2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid is sourced from PubChem (CID 82019431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).