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

C18H14FNO3S — CID 142763659

IUPAC8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1F)CCn1c(C(=O)O)cc(-c3ccsc3)c1-2
InChIInChI=1S/C18H14FNO3S/c1-23-16-8-13-10(6-14(16)19)2-4-20-15(18(21)22)7-12(17(13)20)11-3-5-24-9-11/h3,5-9H,2,4H2,1H3,(H,21,22)
InChIKeyVCDGRWZQCMZXDO-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.29
Rot. Bonds3

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

8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (PubChem CID 142763659) has the molecular formula C18H14FNO3S and a molecular weight of 343.38 g/mol. Its IUPAC name is 8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
PubChem CID142763659
Molecular FormulaC18H14FNO3S
Molecular Weight343.38 g/mol
Exact Mass343.07
IUPAC Name8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1F)CCn1c(C(=O)O)cc(-c3ccsc3)c1-2
InChIInChI=1S/C18H14FNO3S/c1-23-16-8-13-10(6-14(16)19)2-4-20-15(18(21)22)7-12(17(13)20)11-3-5-24-9-11/h3,5-9H,2,4H2,1H3,(H,21,22)
InChIKeyVCDGRWZQCMZXDO-UHFFFAOYSA-N
XLogP4.29
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (CID 142763659) is 8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is COc1cc2c(cc1F)CCn1c(C(=O)O)cc(-c3ccsc3)c1-2.
What is the InChIKey of 8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The InChIKey is VCDGRWZQCMZXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3S/c1-23-16-8-13-10(6-14(16)19)2-4-20-15(18(21)22)7-12(17(13)20)11-3-5-24-9-11/h3,5-9H,2,4H2,1H3,(H,21,22).
What are the key properties of 8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-9-methoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 142763659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).