5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid

C18H19NO4S — CID 70694137

IUPAC5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C18H19NO4S/c1-2-23-18(22)15-9-12-5-3-4-6-13(12)10-19(15)11-14-7-8-16(24-14)17(20)21/h3-8,15H,2,9-11H2,1H3,(H,20,21)
InChIKeyZQMQSCPJHYKNCJ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.94
Rot. Bonds5

About 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid

5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 70694137) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID70694137
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C18H19NO4S/c1-2-23-18(22)15-9-12-5-3-4-6-13(12)10-19(15)11-14-7-8-16(24-14)17(20)21/h3-8,15H,2,9-11H2,1H3,(H,20,21)
InChIKeyZQMQSCPJHYKNCJ-UHFFFAOYSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid (CID 70694137) is 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid is CCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is ZQMQSCPJHYKNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-2-23-18(22)15-9-12-5-3-4-6-13(12)10-19(15)11-14-7-8-16(24-14)17(20)21/h3-8,15H,2,9-11H2,1H3,(H,20,21).
What are the key properties of 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid?
5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70694137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).