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

C14H22N2O3S2 — CID 97420406

IUPAC(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1
InChIInChI=1S/C14H22N2O3S2/c1-2-21(17,18)16-9-12-8-15(5-6-19-14(12)11-16)10-13-4-3-7-20-13/h3-4,7,12,14H,2,5-6,8-11H2,1H3/t12-,14+/m0/s1
InChIKeyIXKJTINAIQSIPS-GXTWGEPZSA-N
MW330.48 g/mol
LogP1.23
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

(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420406) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 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.

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
PubChem CID97420406
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
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
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1
InChIInChI=1S/C14H22N2O3S2/c1-2-21(17,18)16-9-12-8-15(5-6-19-14(12)11-16)10-13-4-3-7-20-13/h3-4,7,12,14H,2,5-6,8-11H2,1H3/t12-,14+/m0/s1
InChIKeyIXKJTINAIQSIPS-GXTWGEPZSA-N
XLogP1.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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?
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 (CID 97420406) is (5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
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?
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 is CCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.
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?
The InChIKey is IXKJTINAIQSIPS-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-2-21(17,18)16-9-12-8-15(5-6-19-14(12)11-16)10-13-4-3-7-20-13/h3-4,7,12,14H,2,5-6,8-11H2,1H3/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?
(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 330.48 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 97420406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).