(4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C13H19NO4S2 — CID 124604084

IUPAC(4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@@H]2OCCN(S(=O)(=O)c3cccs3)[C@@H]2C1
InChIInChI=1S/C13H19NO4S2/c1-17-10-4-5-12-11(9-10)14(6-7-18-12)20(15,16)13-3-2-8-19-13/h2-3,8,10-12H,4-7,9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyLAOMUTAQXHGBFK-UTUOFQBUSA-N
MW317.43 g/mol
LogP1.71
Rot. Bonds3

About (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 124604084) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID124604084
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name(4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@@H]2OCCN(S(=O)(=O)c3cccs3)[C@@H]2C1
InChIInChI=1S/C13H19NO4S2/c1-17-10-4-5-12-11(9-10)14(6-7-18-12)20(15,16)13-3-2-8-19-13/h2-3,8,10-12H,4-7,9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyLAOMUTAQXHGBFK-UTUOFQBUSA-N
XLogP1.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Launch Full Analysis

Related Compounds

(4aS,6R,8aR)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124777933
7-methoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 131642440
(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125182074
2-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine
CID 115312618
2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)cyclopentan-1-ol
CID 79543711
2-methyl-1,4-bis(thiophen-2-ylsulfonyl)piperazine
CID 42930811
2-propan-2-yl-1-thiophen-2-ylsulfonylpyrrolidine
CID 110728294
(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869175
(3R)-3-(4-methyl-1,3-thiazol-2-yl)-4-thiophen-2-ylsulfonylmorpholine
CID 99827350
(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 98811704
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
(2S)-1-thiophen-2-ylsulfonylpiperidine-2-carbonyl chloride
CID 42281719

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 124604084) is (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CO[C@@H]1CC[C@@H]2OCCN(S(=O)(=O)c3cccs3)[C@@H]2C1.
What is the InChIKey of (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is LAOMUTAQXHGBFK-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-17-10-4-5-12-11(9-10)14(6-7-18-12)20(15,16)13-3-2-8-19-13/h2-3,8,10-12H,4-7,9H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 317.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 124604084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).