(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid

C16H23F3N2O5S2 — CID 127022369

IUPAC(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S2.C2HF3O2/c1-2-21(17,18)16-9-12-8-15(5-6-19-14(12)11-16)10-13-4-3-7-20-13;3-2(4,5)1(6)7/h3-4,7,12,14H,2,5-6,8-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyFORFGTUZGFGQQJ-DSHXVJGRSA-N
MW444.50 g/mol
LogP1.86
Rot. Bonds4

About (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid

(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 127022369) has the molecular formula C16H23F3N2O5S2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID127022369
Molecular FormulaC16H23F3N2O5S2
Molecular Weight444.50 g/mol
Exact Mass444.10
IUPAC Name(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S2.C2HF3O2/c1-2-21(17,18)16-9-12-8-15(5-6-19-14(12)11-16)10-13-4-3-7-20-13;3-2(4,5)1(6)7/h3-4,7,12,14H,2,5-6,8-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyFORFGTUZGFGQQJ-DSHXVJGRSA-N
XLogP1.86
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 127022369) is (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is FORFGTUZGFGQQJ-DSHXVJGRSA-N. The full InChI is InChI=1S/C14H22N2O3S2.C2HF3O2/c1-2-21(17,18)16-9-12-8-15(5-6-19-14(12)11-16)10-13-4-3-7-20-13;3-2(4,5)1(6)7/h3-4,7,12,14H,2,5-6,8-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1.
What are the key properties of (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 444.50 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).