2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone

C21H30N2O3S — CID 138382100

IUPAC2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCCOCC(=O)N1CC2CN(C(=O)CSC)CC2(CCc2ccccc2)C1
InChIInChI=1S/C21H30N2O3S/c1-3-26-13-19(24)22-11-18-12-23(20(25)14-27-2)16-21(18,15-22)10-9-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3
InChIKeyOWCVUXSFTSSYQU-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.31
Rot. Bonds8

About 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone

2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone (PubChem CID 138382100) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
PubChem CID138382100
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCCOCC(=O)N1CC2CN(C(=O)CSC)CC2(CCc2ccccc2)C1
InChIInChI=1S/C21H30N2O3S/c1-3-26-13-19(24)22-11-18-12-23(20(25)14-27-2)16-21(18,15-22)10-9-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3
InChIKeyOWCVUXSFTSSYQU-UHFFFAOYSA-N
XLogP2.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone (CID 138382100) is 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone is CCOCC(=O)N1CC2CN(C(=O)CSC)CC2(CCc2ccccc2)C1.
What is the InChIKey of 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The InChIKey is OWCVUXSFTSSYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-3-26-13-19(24)22-11-18-12-23(20(25)14-27-2)16-21(18,15-22)10-9-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3.
What are the key properties of 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone has a molecular weight of 390.55 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 138382100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).