[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone

C18H22N2O2S — CID 95293574

IUPAC[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1Cc1cccs1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H22N2O2S/c21-18(20-10-11-22-17-8-2-1-6-15(17)20)16-7-3-9-19(16)13-14-5-4-12-23-14/h3-5,7,9,12,15,17H,1-2,6,8,10-11,13H2/t15-,17+/m1/s1
InChIKeyDGRLSBQIMKXWBV-WBVHZDCISA-N
MW330.45 g/mol
LogP3.38
Rot. Bonds3

About [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone

[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone (PubChem CID 95293574) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
PubChem CID95293574
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1Cc1cccs1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H22N2O2S/c21-18(20-10-11-22-17-8-2-1-6-15(17)20)16-7-3-9-19(16)13-14-5-4-12-23-14/h3-5,7,9,12,15,17H,1-2,6,8,10-11,13H2/t15-,17+/m1/s1
InChIKeyDGRLSBQIMKXWBV-WBVHZDCISA-N
XLogP3.38
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone (CID 95293574) is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone is O=C(c1cccn1Cc1cccs1)N1CCO[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The InChIKey is DGRLSBQIMKXWBV-WBVHZDCISA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-18(20-10-11-22-17-8-2-1-6-15(17)20)16-7-3-9-19(16)13-14-5-4-12-23-14/h3-5,7,9,12,15,17H,1-2,6,8,10-11,13H2/t15-,17+/m1/s1.
What are the key properties of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone has a molecular weight of 330.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 95293574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).