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

C15H24N2O3S2 — CID 97420407

IUPAC(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1
InChIInChI=1S/C15H24N2O3S2/c1-2-8-22(18,19)17-10-13-9-16(5-6-20-15(13)12-17)11-14-4-3-7-21-14/h3-4,7,13,15H,2,5-6,8-12H2,1H3/t13-,15+/m0/s1
InChIKeyFKOTYJPZBZOSPO-DZGCQCFKSA-N
MW344.50 g/mol
LogP1.62
Rot. Bonds5

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

(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420407) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (5aS,8aS)-7-propylsulfonyl-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-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420407
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Name(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1
InChIInChI=1S/C15H24N2O3S2/c1-2-8-22(18,19)17-10-13-9-16(5-6-20-15(13)12-17)11-14-4-3-7-21-14/h3-4,7,13,15H,2,5-6,8-12H2,1H3/t13-,15+/m0/s1
InChIKeyFKOTYJPZBZOSPO-DZGCQCFKSA-N
XLogP1.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-propylsulfonyl-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-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420407) is (5aS,8aS)-7-propylsulfonyl-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-propylsulfonyl-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-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is CCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is FKOTYJPZBZOSPO-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-2-8-22(18,19)17-10-13-9-16(5-6-20-15(13)12-17)11-14-4-3-7-21-14/h3-4,7,13,15H,2,5-6,8-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 344.50 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).