(4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C12H16N2O3S2 — CID 97013025

IUPAC(4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccs2)[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C12H16N2O3S2/c15-11-8-14(10-5-2-1-4-9(10)13-11)19(16,17)12-6-3-7-18-12/h3,6-7,9-10H,1-2,4-5,8H2,(H,13,15)/t9-,10+/m1/s1
InChIKeyKNQQJJXVDMRNIJ-ZJUUUORDSA-N
MW300.40 g/mol
LogP1.18
Rot. Bonds2

About (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 97013025) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID97013025
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name(4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccs2)[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C12H16N2O3S2/c15-11-8-14(10-5-2-1-4-9(10)13-11)19(16,17)12-6-3-7-18-12/h3,6-7,9-10H,1-2,4-5,8H2,(H,13,15)/t9-,10+/m1/s1
InChIKeyKNQQJJXVDMRNIJ-ZJUUUORDSA-N
XLogP1.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Related Compounds

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CID 42281719
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
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2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)cyclopentan-1-ol
CID 79543711
4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
CID 62897265
N-cyclohexyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
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N'-hydroxy-1-thiophen-2-ylsulfonylpiperidine-2-carboximidamide
CID 77041831
2-propan-2-yl-1-thiophen-2-ylsulfonylpyrrolidine
CID 110728294
1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471692
7-methoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 131642440
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide;hydrochloride
CID 120945882
piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
(2S)-N-(4-fluorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614841

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 97013025) is (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(S(=O)(=O)c2cccs2)[C@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is KNQQJJXVDMRNIJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c15-11-8-14(10-5-2-1-4-9(10)13-11)19(16,17)12-6-3-7-18-12/h3,6-7,9-10H,1-2,4-5,8H2,(H,13,15)/t9-,10+/m1/s1.
What are the key properties of (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 300.40 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 97013025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).