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

C15H22N2O3S2 — CID 97420408

IUPAC(5aS,8aS)-7-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESO=S(=O)(C1CC1)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1
InChIInChI=1S/C15H22N2O3S2/c18-22(19,14-3-4-14)17-9-12-8-16(5-6-20-15(12)11-17)10-13-2-1-7-21-13/h1-2,7,12,14-15H,3-6,8-11H2/t12-,15+/m0/s1
InChIKeySUOOFJLYEYGZCX-SWLSCSKDSA-N
MW342.49 g/mol
LogP1.37
Rot. Bonds4

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

(5aS,8aS)-7-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420408) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (5aS,8aS)-7-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420408
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name(5aS,8aS)-7-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESO=S(=O)(C1CC1)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1
InChIInChI=1S/C15H22N2O3S2/c18-22(19,14-3-4-14)17-9-12-8-16(5-6-20-15(12)11-17)10-13-2-1-7-21-13/h1-2,7,12,14-15H,3-6,8-11H2/t12-,15+/m0/s1
InChIKeySUOOFJLYEYGZCX-SWLSCSKDSA-N
XLogP1.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-7-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420408) is (5aS,8aS)-7-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is O=S(=O)(C1CC1)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-7-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is SUOOFJLYEYGZCX-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c18-22(19,14-3-4-14)17-9-12-8-16(5-6-20-15(12)11-17)10-13-2-1-7-21-13/h1-2,7,12,14-15H,3-6,8-11H2/t12-,15+/m0/s1.
What are the key properties of (5aS,8aS)-7-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 342.49 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).