7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid

C19H16BrNO4S — CID 58147695

IUPAC7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(c(Br)c1OC)CCn1c(C(=O)O)cc(-c3cccs3)c1-2
InChIInChI=1S/C19H16BrNO4S/c1-24-14-9-11-10(16(20)18(14)25-2)5-6-21-13(19(22)23)8-12(17(11)21)15-4-3-7-26-15/h3-4,7-9H,5-6H2,1-2H3,(H,22,23)
InChIKeyLDODETZCVIFVNU-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.92
Rot. Bonds4

About 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid

7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (PubChem CID 58147695) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
PubChem CID58147695
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Name7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(c(Br)c1OC)CCn1c(C(=O)O)cc(-c3cccs3)c1-2
InChIInChI=1S/C19H16BrNO4S/c1-24-14-9-11-10(16(20)18(14)25-2)5-6-21-13(19(22)23)8-12(17(11)21)15-4-3-7-26-15/h3-4,7-9H,5-6H2,1-2H3,(H,22,23)
InChIKeyLDODETZCVIFVNU-UHFFFAOYSA-N
XLogP4.92
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The IUPAC name of 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (CID 58147695) is 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is COc1cc2c(c(Br)c1OC)CCn1c(C(=O)O)cc(-c3cccs3)c1-2.
What is the InChIKey of 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The InChIKey is LDODETZCVIFVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c1-24-14-9-11-10(16(20)18(14)25-2)5-6-21-13(19(22)23)8-12(17(11)21)15-4-3-7-26-15/h3-4,7-9H,5-6H2,1-2H3,(H,22,23).
What are the key properties of 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid has a molecular weight of 434.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 58147695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).