1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane

C23H30N2O2S — CID 143843383

IUPAC1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane
SMILESCC.CC.COc1cc2c(cc1N)-c1c(-c3cccs3)cc(C(C)=O)n1CC2
InChIInChI=1S/C19H18N2O2S.2C2H6/c1-11(22)16-10-14(18-4-3-7-24-18)19-13-9-15(20)17(23-2)8-12(13)5-6-21(16)19;2*1-2/h3-4,7-10H,5-6,20H2,1-2H3;2*1-2H3
InChIKeyJPZANBWEYHHWSL-UHFFFAOYSA-N
MW398.57 g/mol
LogP6.29
Rot. Bonds3

About 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane

1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane (PubChem CID 143843383) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane.

Molecular Properties

Compound Name1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane
PubChem CID143843383
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane
SMILESCC.CC.COc1cc2c(cc1N)-c1c(-c3cccs3)cc(C(C)=O)n1CC2
InChIInChI=1S/C19H18N2O2S.2C2H6/c1-11(22)16-10-14(18-4-3-7-24-18)19-13-9-15(20)17(23-2)8-12(13)5-6-21(16)19;2*1-2/h3-4,7-10H,5-6,20H2,1-2H3;2*1-2H3
InChIKeyJPZANBWEYHHWSL-UHFFFAOYSA-N
XLogP6.29
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane?
The IUPAC name of 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane (CID 143843383) is 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane.
What is the SMILES notation for 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane?
The canonical SMILES for 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane is CC.CC.COc1cc2c(cc1N)-c1c(-c3cccs3)cc(C(C)=O)n1CC2.
What is the InChIKey of 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane?
The InChIKey is JPZANBWEYHHWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S.2C2H6/c1-11(22)16-10-14(18-4-3-7-24-18)19-13-9-15(20)17(23-2)8-12(13)5-6-21(16)19;2*1-2/h3-4,7-10H,5-6,20H2,1-2H3;2*1-2H3.
What are the key properties of 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane?
1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane has a molecular weight of 398.57 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane is sourced from PubChem (CID 143843383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).