2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid

C13H12N2O7S — CID 139559650

IUPAC2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid
SMILESCOc1nc2cc(C(=O)C(CC(=O)O)C(=O)O)sc2nc1OC
InChIInChI=1S/C13H12N2O7S/c1-21-10-11(22-2)15-12-6(14-10)4-7(23-12)9(18)5(13(19)20)3-8(16)17/h4-5H,3H2,1-2H3,(H,16,17)(H,19,20)
InChIKeySYYIZHBCMYBYQZ-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.07
Rot. Bonds7

About 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid

2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid (PubChem CID 139559650) has the molecular formula C13H12N2O7S and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid.

Molecular Properties

Compound Name2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid
PubChem CID139559650
Molecular FormulaC13H12N2O7S
Molecular Weight340.31 g/mol
Exact Mass340.04
IUPAC Name2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid
SMILESCOc1nc2cc(C(=O)C(CC(=O)O)C(=O)O)sc2nc1OC
InChIInChI=1S/C13H12N2O7S/c1-21-10-11(22-2)15-12-6(14-10)4-7(23-12)9(18)5(13(19)20)3-8(16)17/h4-5H,3H2,1-2H3,(H,16,17)(H,19,20)
InChIKeySYYIZHBCMYBYQZ-UHFFFAOYSA-N
XLogP1.07
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid
CID 175918736
3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid
CID 139531882
(2S)-2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoic acid
CID 139575689
methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate
CID 139532066
(3R)-1-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-methylpentane-1,4-dione
CID 157162409
methyl (2R)-4-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-ethyl-4-oxobutanoate
CID 155479257
methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate
CID 139559581
(2S)-4-[5-[3-[2-[(3S)-3-carboxybutanoyl]-5-methoxythieno[3,2-b]pyridin-6-yl]oxypropoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532033
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid
CID 67626327
2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid
CID 18966880
3-(3-methoxypyrazin-2-yl)butanoic acid
CID 104516745

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid?
The IUPAC name of 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid (CID 139559650) is 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid.
What is the SMILES notation for 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid?
The canonical SMILES for 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid is COc1nc2cc(C(=O)C(CC(=O)O)C(=O)O)sc2nc1OC.
What is the InChIKey of 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid?
The InChIKey is SYYIZHBCMYBYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O7S/c1-21-10-11(22-2)15-12-6(14-10)4-7(23-12)9(18)5(13(19)20)3-8(16)17/h4-5H,3H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid?
2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid has a molecular weight of 340.31 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid is sourced from PubChem (CID 139559650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).