2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol

C9H13NO3S — CID 58730364

IUPAC2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol
SMILESCc1cn(CCO)c2c1CS(=O)(=O)C2
InChIInChI=1S/C9H13NO3S/c1-7-4-10(2-3-11)9-6-14(12,13)5-8(7)9/h4,11H,2-3,5-6H2,1H3
InChIKeyYWXAVZARJMGLCL-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.22
Rot. Bonds2

About 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol

2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol (PubChem CID 58730364) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol
PubChem CID58730364
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol
SMILESCc1cn(CCO)c2c1CS(=O)(=O)C2
InChIInChI=1S/C9H13NO3S/c1-7-4-10(2-3-11)9-6-14(12,13)5-8(7)9/h4,11H,2-3,5-6H2,1H3
InChIKeyYWXAVZARJMGLCL-UHFFFAOYSA-N
XLogP0.22
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol?
The IUPAC name of 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol (CID 58730364) is 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol.
What is the SMILES notation for 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol?
The canonical SMILES for 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol is Cc1cn(CCO)c2c1CS(=O)(=O)C2.
What is the InChIKey of 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol?
The InChIKey is YWXAVZARJMGLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7-4-10(2-3-11)9-6-14(12,13)5-8(7)9/h4,11H,2-3,5-6H2,1H3.
What are the key properties of 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol?
2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol has a molecular weight of 215.27 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol is sourced from PubChem (CID 58730364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).