Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide

C13H14N2O2S — CID 661542

IUPAC3-methyl-4-oxido-2-thiophen-2-yl-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide
SMILESCC1=C([N+](=O)C2=C(N1[O-])CCCC2)C3=CC=CS3
InChIInChI=1S/C13H14N2O2S/c1-9-13(12-7-4-8-18-12)15(17)11-6-3-2-5-10(11)14(9)16/h4,7-8H,2-3,5-6H2,1H3
InChIKeyIIMPKJYPPAWWBS-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.30
Rot. Bonds1

About Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide

Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide (PubChem CID 661542) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-methyl-4-oxido-2-thiophen-2-yl-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound NameQuinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide
PubChem CID661542
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-methyl-4-oxido-2-thiophen-2-yl-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide
SMILESCC1=C([N+](=O)C2=C(N1[O-])CCCC2)C3=CC=CS3
InChIInChI=1S/C13H14N2O2S/c1-9-13(12-7-4-8-18-12)15(17)11-6-3-2-5-10(11)14(9)16/h4,7-8H,2-3,5-6H2,1H3
InChIKeyIIMPKJYPPAWWBS-UHFFFAOYSA-N
XLogP1.30
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity456

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide?
The IUPAC name of Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide (CID 661542) is 3-methyl-4-oxido-2-thiophen-2-yl-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide.
What is the SMILES notation for Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide?
The canonical SMILES for Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide is CC1=C([N+](=O)C2=C(N1[O-])CCCC2)C3=CC=CS3.
What is the InChIKey of Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide?
The InChIKey is IIMPKJYPPAWWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-13(12-7-4-8-18-12)15(17)11-6-3-2-5-10(11)14(9)16/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide?
Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide has a molecular weight of 262.33 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Quinoxaline, 5,6,7,8-tetrahydro-2-methyl-3-(2-thienyl)-, 1,4-dioxide is sourced from PubChem (CID 661542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).