methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate

C19H15NO4S — CID 11703102

IUPACmethyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C19H15NO4S/c1-23-16-10-12-11(8-15(16)21)5-6-20-14(19(22)24-2)9-13(18(12)20)17-4-3-7-25-17/h3-10,21H,1-2H3
InChIKeyGOVBAPYTYCDMLA-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.32
Rot. Bonds3

About methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11703102) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11703102
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Namemethyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C19H15NO4S/c1-23-16-10-12-11(8-15(16)21)5-6-20-14(19(22)24-2)9-13(18(12)20)17-4-3-7-25-17/h3-10,21H,1-2H3
InChIKeyGOVBAPYTYCDMLA-UHFFFAOYSA-N
XLogP4.32
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11703102) is methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1cc(-c2cccs2)c2c3cc(OC)c(O)cc3ccn12.
What is the InChIKey of methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is GOVBAPYTYCDMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S/c1-23-16-10-12-11(8-15(16)21)5-6-20-14(19(22)24-2)9-13(18(12)20)17-4-3-7-25-17/h3-10,21H,1-2H3.
What are the key properties of methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-9-methoxy-1-thiophen-2-ylpyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11703102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).