3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid

C19H18N2O3S — CID 118186265

IUPAC3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(N2CCOCC2)cc1Cc1ccc2ccncc2c1
InChIInChI=1S/C19H18N2O3S/c22-19(23)18-15(11-17(25-18)21-5-7-24-8-6-21)9-13-1-2-14-3-4-20-12-16(14)10-13/h1-4,10-12H,5-9H2,(H,22,23)
InChIKeyFBZIEJQJHGVCSL-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.42
Rot. Bonds4

About 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid

3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (PubChem CID 118186265) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
PubChem CID118186265
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(N2CCOCC2)cc1Cc1ccc2ccncc2c1
InChIInChI=1S/C19H18N2O3S/c22-19(23)18-15(11-17(25-18)21-5-7-24-8-6-21)9-13-1-2-14-3-4-20-12-16(14)10-13/h1-4,10-12H,5-9H2,(H,22,23)
InChIKeyFBZIEJQJHGVCSL-UHFFFAOYSA-N
XLogP3.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (CID 118186265) is 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is O=C(O)c1sc(N2CCOCC2)cc1Cc1ccc2ccncc2c1.
What is the InChIKey of 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The InChIKey is FBZIEJQJHGVCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c22-19(23)18-15(11-17(25-18)21-5-7-24-8-6-21)9-13-1-2-14-3-4-20-12-16(14)10-13/h1-4,10-12H,5-9H2,(H,22,23).
What are the key properties of 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 118186265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).