3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid

C12H18N2O2S — CID 82376540

IUPAC3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid
SMILESCCC(CC)C1CNc2c(csc2C(=O)O)N1
InChIInChI=1S/C12H18N2O2S/c1-3-7(4-2)8-5-13-10-9(14-8)6-17-11(10)12(15)16/h6-8,13-14H,3-5H2,1-2H3,(H,15,16)
InChIKeyRUNABNDGESKQBQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.09
Rot. Bonds4

About 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid

3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid (PubChem CID 82376540) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid
PubChem CID82376540
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid
SMILESCCC(CC)C1CNc2c(csc2C(=O)O)N1
InChIInChI=1S/C12H18N2O2S/c1-3-7(4-2)8-5-13-10-9(14-8)6-17-11(10)12(15)16/h6-8,13-14H,3-5H2,1-2H3,(H,15,16)
InChIKeyRUNABNDGESKQBQ-UHFFFAOYSA-N
XLogP3.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid?
The IUPAC name of 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid (CID 82376540) is 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid is CCC(CC)C1CNc2c(csc2C(=O)O)N1.
What is the InChIKey of 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid?
The InChIKey is RUNABNDGESKQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-7(4-2)8-5-13-10-9(14-8)6-17-11(10)12(15)16/h6-8,13-14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid?
3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-1,2,3,4-tetrahydrothieno[3,4-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 82376540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).