1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide

C10H12N2O2S — CID 3044067

IUPAC1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide
SMILESO=S1(=O)CC2Nc3ccccc3NC2C1
InChIInChI=1S/C10H12N2O2S/c13-15(14)5-9-10(6-15)12-8-4-2-1-3-7(8)11-9/h1-4,9-12H,5-6H2
InChIKeyNWKHHQLOAXTGLM-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.69
Rot. Bonds

About 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide

1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide (PubChem CID 3044067) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide.

Molecular Properties

Compound Name1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide
PubChem CID3044067
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide
SMILESO=S1(=O)CC2Nc3ccccc3NC2C1
InChIInChI=1S/C10H12N2O2S/c13-15(14)5-9-10(6-15)12-8-4-2-1-3-7(8)11-9/h1-4,9-12H,5-6H2
InChIKeyNWKHHQLOAXTGLM-UHFFFAOYSA-N
XLogP0.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

3-Anilino-1lambda~6~-thiolane-1,1-dione
CID 2897761
Thieno(3,4-b)quinoxaline, 1,3,3a,4,9,9a-hexahydro-, 2-oxide
CID 3078489
2-N-cyclopentyl-2-N-methyl-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 84587913
1-N-(1,1-dioxothian-4-yl)-4-fluorobenzene-1,2-diamine
CID 43614847
3-(Phenylamino)tetrahydrothiophene 1,1-dioxide hydrochloride
CID 5337630
3-(Butylamino)-4-(phenylamino)thiolane-1,1-dione
CID 4250226
2-Methylsulfonylmethyl-3-oxodihydro-quinoxaline
CID 129786742
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 7304649
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 7304651
1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine
CID 43115438
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-5-fluoroaniline
CID 43164162
1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 43648529

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide?
The IUPAC name of 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide (CID 3044067) is 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide.
What is the SMILES notation for 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide?
The canonical SMILES for 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide is O=S1(=O)CC2Nc3ccccc3NC2C1.
What is the InChIKey of 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide?
The InChIKey is NWKHHQLOAXTGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c13-15(14)5-9-10(6-15)12-8-4-2-1-3-7(8)11-9/h1-4,9-12H,5-6H2.
What are the key properties of 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide?
1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide has a molecular weight of 224.28 g/mol, XLogP of 0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide is sourced from PubChem (CID 3044067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).