8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid

C19H17NO4S — CID 58147731

IUPAC8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(c(OC)c1)-c1c(-c3ccsc3)cc(C(=O)O)n1CC2
InChIInChI=1S/C19H17NO4S/c1-23-13-7-11-3-5-20-15(19(21)22)9-14(12-4-6-25-10-12)18(20)17(11)16(8-13)24-2/h4,6-10H,3,5H2,1-2H3,(H,21,22)
InChIKeyHNKINIQLACRQKV-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.16
Rot. Bonds4

About 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid

8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (PubChem CID 58147731) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
PubChem CID58147731
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(c(OC)c1)-c1c(-c3ccsc3)cc(C(=O)O)n1CC2
InChIInChI=1S/C19H17NO4S/c1-23-13-7-11-3-5-20-15(19(21)22)9-14(12-4-6-25-10-12)18(20)17(11)16(8-13)24-2/h4,6-10H,3,5H2,1-2H3,(H,21,22)
InChIKeyHNKINIQLACRQKV-UHFFFAOYSA-N
XLogP4.16
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The IUPAC name of 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (CID 58147731) is 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The canonical SMILES for 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is COc1cc2c(c(OC)c1)-c1c(-c3ccsc3)cc(C(=O)O)n1CC2.
What is the InChIKey of 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The InChIKey is HNKINIQLACRQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-23-13-7-11-3-5-20-15(19(21)22)9-14(12-4-6-25-10-12)18(20)17(11)16(8-13)24-2/h4,6-10H,3,5H2,1-2H3,(H,21,22).
What are the key properties of 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dimethoxy-1-thiophen-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 58147731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).