(2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid

C9H10N2O4S — CID 82375627

IUPAC(2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid
SMILESCSc1oc(C(=O)O)c2c1NC(=O)[C@H](C)N2
InChIInChI=1S/C9H10N2O4S/c1-3-7(12)11-5-4(10-3)6(8(13)14)15-9(5)16-2/h3,10H,1-2H3,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyXLVOOQKFWGHCIC-VKHMYHEASA-N
MW242.26 g/mol
LogP1.45
Rot. Bonds2

About (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid

(2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid (PubChem CID 82375627) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid
PubChem CID82375627
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name(2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid
SMILESCSc1oc(C(=O)O)c2c1NC(=O)[C@H](C)N2
InChIInChI=1S/C9H10N2O4S/c1-3-7(12)11-5-4(10-3)6(8(13)14)15-9(5)16-2/h3,10H,1-2H3,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyXLVOOQKFWGHCIC-VKHMYHEASA-N
XLogP1.45
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid?
The IUPAC name of (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid (CID 82375627) is (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid is CSc1oc(C(=O)O)c2c1NC(=O)[C@H](C)N2.
What is the InChIKey of (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid?
The InChIKey is XLVOOQKFWGHCIC-VKHMYHEASA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-3-7(12)11-5-4(10-3)6(8(13)14)15-9(5)16-2/h3,10H,1-2H3,(H,11,12)(H,13,14)/t3-/m0/s1.
What are the key properties of (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid?
(2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid has a molecular weight of 242.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-5-methylsulfanyl-3-oxo-2,4-dihydro-1H-furo[3,4-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 82375627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).