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

C20H15F2NO3S — CID 142761399

IUPAC9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1C=C(F)F)-c1c(-c3cccs3)cc(C(=O)O)n1CC2
InChIInChI=1S/C20H15F2NO3S/c1-26-16-8-11-4-5-23-15(20(24)25)10-14(17-3-2-6-27-17)19(23)13(11)7-12(16)9-18(21)22/h2-3,6-10H,4-5H2,1H3,(H,24,25)
InChIKeyQYOSSJAGRKKISM-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.38
Rot. Bonds4

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

9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (PubChem CID 142761399) has the molecular formula C20H15F2NO3S and a molecular weight of 387.41 g/mol. Its IUPAC name is 9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
PubChem CID142761399
Molecular FormulaC20H15F2NO3S
Molecular Weight387.41 g/mol
Exact Mass387.07
IUPAC Name9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1C=C(F)F)-c1c(-c3cccs3)cc(C(=O)O)n1CC2
InChIInChI=1S/C20H15F2NO3S/c1-26-16-8-11-4-5-23-15(20(24)25)10-14(17-3-2-6-27-17)19(23)13(11)7-12(16)9-18(21)22/h2-3,6-10H,4-5H2,1H3,(H,24,25)
InChIKeyQYOSSJAGRKKISM-UHFFFAOYSA-N
XLogP5.38
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The IUPAC name of 9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (CID 142761399) is 9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The canonical SMILES for 9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is COc1cc2c(cc1C=C(F)F)-c1c(-c3cccs3)cc(C(=O)O)n1CC2.
What is the InChIKey of 9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The InChIKey is QYOSSJAGRKKISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO3S/c1-26-16-8-11-4-5-23-15(20(24)25)10-14(17-3-2-6-27-17)19(23)13(11)7-12(16)9-18(21)22/h2-3,6-10H,4-5H2,1H3,(H,24,25).
What are the key properties of 9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoroethenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 142761399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).