9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid

C24H18FNO4S — CID 66925781

IUPAC9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Oc1cccc(F)c1)-c1c(-c3cccs3)cc(C(=O)O)n1CC2
InChIInChI=1S/C24H18FNO4S/c1-29-20-10-14-7-8-26-19(24(27)28)12-18(22-6-3-9-31-22)23(26)17(14)13-21(20)30-16-5-2-4-15(25)11-16/h2-6,9-13H,7-8H2,1H3,(H,27,28)
InChIKeyZUOCFPYWBGNPHA-UHFFFAOYSA-N
MW435.48 g/mol
LogP6.08
Rot. Bonds5

About 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid

9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (PubChem CID 66925781) has the molecular formula C24H18FNO4S and a molecular weight of 435.48 g/mol. Its IUPAC name is 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
PubChem CID66925781
Molecular FormulaC24H18FNO4S
Molecular Weight435.48 g/mol
Exact Mass435.09
IUPAC Name9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Oc1cccc(F)c1)-c1c(-c3cccs3)cc(C(=O)O)n1CC2
InChIInChI=1S/C24H18FNO4S/c1-29-20-10-14-7-8-26-19(24(27)28)12-18(22-6-3-9-31-22)23(26)17(14)13-21(20)30-16-5-2-4-15(25)11-16/h2-6,9-13H,7-8H2,1H3,(H,27,28)
InChIKeyZUOCFPYWBGNPHA-UHFFFAOYSA-N
XLogP6.08
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The IUPAC name of 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (CID 66925781) is 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The canonical SMILES for 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is COc1cc2c(cc1Oc1cccc(F)c1)-c1c(-c3cccs3)cc(C(=O)O)n1CC2.
What is the InChIKey of 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The InChIKey is ZUOCFPYWBGNPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO4S/c1-29-20-10-14-7-8-26-19(24(27)28)12-18(22-6-3-9-31-22)23(26)17(14)13-21(20)30-16-5-2-4-15(25)11-16/h2-6,9-13H,7-8H2,1H3,(H,27,28).
What are the key properties of 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66925781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).