[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone

C18H22N2O2S — CID 126813643

IUPAC[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone
SMILESCc1ccc2sc(C(=O)N3C[C@H]4OCCN(C)[C@H]4C3)c(C)c2c1
InChIInChI=1S/C18H22N2O2S/c1-11-4-5-16-13(8-11)12(2)17(23-16)18(21)20-9-14-15(10-20)22-7-6-19(14)3/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyGZJSWAQTGPTRMO-LSDHHAIUSA-N
MW330.45 g/mol
LogP2.67
Rot. Bonds1

About [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone

[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone (PubChem CID 126813643) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone
PubChem CID126813643
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone
SMILESCc1ccc2sc(C(=O)N3C[C@H]4OCCN(C)[C@H]4C3)c(C)c2c1
InChIInChI=1S/C18H22N2O2S/c1-11-4-5-16-13(8-11)12(2)17(23-16)18(21)20-9-14-15(10-20)22-7-6-19(14)3/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyGZJSWAQTGPTRMO-LSDHHAIUSA-N
XLogP2.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone (CID 126813643) is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone is Cc1ccc2sc(C(=O)N3C[C@H]4OCCN(C)[C@H]4C3)c(C)c2c1.
What is the InChIKey of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone?
The InChIKey is GZJSWAQTGPTRMO-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-11-4-5-16-13(8-11)12(2)17(23-16)18(21)20-9-14-15(10-20)22-7-6-19(14)3/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone?
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone has a molecular weight of 330.45 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,5-dimethyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 126813643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).