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

C20H17N3O3S — CID 66748400

IUPAC4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILESN#Cc1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2ccncc2c1
InChIInChI=1S/C20H17N3O3S/c21-11-17-16(10-13-1-2-14-3-4-22-12-15(14)9-13)18(20(24)25)27-19(17)23-5-7-26-8-6-23/h1-4,9,12H,5-8,10H2,(H,24,25)
InChIKeyRTNBXUYZBRKFKZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.29
Rot. Bonds4

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

4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (PubChem CID 66748400) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
PubChem CID66748400
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILESN#Cc1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2ccncc2c1
InChIInChI=1S/C20H17N3O3S/c21-11-17-16(10-13-1-2-14-3-4-22-12-15(14)9-13)18(20(24)25)27-19(17)23-5-7-26-8-6-23/h1-4,9,12H,5-8,10H2,(H,24,25)
InChIKeyRTNBXUYZBRKFKZ-UHFFFAOYSA-N
XLogP3.29
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (CID 66748400) is 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is N#Cc1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2ccncc2c1.
What is the InChIKey of 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The InChIKey is RTNBXUYZBRKFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c21-11-17-16(10-13-1-2-14-3-4-22-12-15(14)9-13)18(20(24)25)27-19(17)23-5-7-26-8-6-23/h1-4,9,12H,5-8,10H2,(H,24,25).
What are the key properties of 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 66748400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).