(2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid

C13H14N2O5S — CID 175918736

IUPAC(2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1nc2cc(C(=O)C[C@@H](C)C(=O)O)sc2nc1OC
InChIInChI=1S/C13H14N2O5S/c1-6(13(17)18)4-8(16)9-5-7-12(21-9)15-11(20-3)10(14-7)19-2/h5-6H,4H2,1-3H3,(H,17,18)/t6-/m1/s1
InChIKeyVKMYDZWAUXVRJS-ZCFIWIBFSA-N
MW310.33 g/mol
LogP2.00
Rot. Bonds6

About (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid

(2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 175918736) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid
PubChem CID175918736
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1nc2cc(C(=O)C[C@@H](C)C(=O)O)sc2nc1OC
InChIInChI=1S/C13H14N2O5S/c1-6(13(17)18)4-8(16)9-5-7-12(21-9)15-11(20-3)10(14-7)19-2/h5-6H,4H2,1-3H3,(H,17,18)/t6-/m1/s1
InChIKeyVKMYDZWAUXVRJS-ZCFIWIBFSA-N
XLogP2.00
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid
CID 139531882
2-(2,3-dimethoxythieno[2,3-b]pyrazine-6-carbonyl)butanedioic acid
CID 139559650
(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
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
(2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158974699
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(2S)-2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoic acid
CID 139575689
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
CID 159895863
(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid
CID 158826500
(2S)-4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531939

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid (CID 175918736) is (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid is COc1nc2cc(C(=O)C[C@@H](C)C(=O)O)sc2nc1OC.
What is the InChIKey of (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is VKMYDZWAUXVRJS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-6(13(17)18)4-8(16)9-5-7-12(21-9)15-11(20-3)10(14-7)19-2/h5-6H,4H2,1-3H3,(H,17,18)/t6-/m1/s1.
What are the key properties of (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid?
(2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 310.33 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 175918736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).