1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one

C16H24N2O4S2 — CID 131696958

IUPAC1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1
InChIInChI=1S/C16H24N2O4S2/c1-24(20,21)8-4-16(19)18-10-13-9-17(5-6-22-15(13)12-18)11-14-3-2-7-23-14/h2-3,7,13,15H,4-6,8-12H2,1H3/t13-,15+/m0/s1
InChIKeyHHLKVIPTBJJIMZ-DZGCQCFKSA-N
MW372.51 g/mol
LogP0.84
Rot. Bonds5

About 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one

1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one (PubChem CID 131696958) has the molecular formula C16H24N2O4S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one
PubChem CID131696958
Molecular FormulaC16H24N2O4S2
Molecular Weight372.51 g/mol
Exact Mass372.12
IUPAC Name1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1
InChIInChI=1S/C16H24N2O4S2/c1-24(20,21)8-4-16(19)18-10-13-9-17(5-6-22-15(13)12-18)11-14-3-2-7-23-14/h2-3,7,13,15H,4-6,8-12H2,1H3/t13-,15+/m0/s1
InChIKeyHHLKVIPTBJJIMZ-DZGCQCFKSA-N
XLogP0.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one (CID 131696958) is 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.
What is the InChIKey of 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is HHLKVIPTBJJIMZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H24N2O4S2/c1-24(20,21)8-4-16(19)18-10-13-9-17(5-6-22-15(13)12-18)11-14-3-2-7-23-14/h2-3,7,13,15H,4-6,8-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one?
1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 372.51 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 131696958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).