methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate

C21H19N3O3S — CID 66747718

IUPACmethyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCOCC2)c(C#N)c1Cc1ccc2ccncc2c1
InChIInChI=1S/C21H19N3O3S/c1-26-21(25)19-17(11-14-2-3-15-4-5-23-13-16(15)10-14)18(12-22)20(28-19)24-6-8-27-9-7-24/h2-5,10,13H,6-9,11H2,1H3
InChIKeyJATNLRMGCNPROM-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.38
Rot. Bonds4

About methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate

methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate (PubChem CID 66747718) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate
PubChem CID66747718
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Namemethyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCOCC2)c(C#N)c1Cc1ccc2ccncc2c1
InChIInChI=1S/C21H19N3O3S/c1-26-21(25)19-17(11-14-2-3-15-4-5-23-13-16(15)10-14)18(12-22)20(28-19)24-6-8-27-9-7-24/h2-5,10,13H,6-9,11H2,1H3
InChIKeyJATNLRMGCNPROM-UHFFFAOYSA-N
XLogP3.38
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate with MolForge

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Related Compounds

4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 88589355
ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate
CID 66748284
methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
4-[4-(isoquinolin-6-ylmethyl)-5-methyl-1,3-thiazol-2-yl]morpholine
CID 90320504
ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate
CID 66748288
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
methyl 3-amino-4-(methylcarbamoyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419039
methyl 3-amino-4-carbamoyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419080
4-[(6-methoxynaphthalen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
CID 88589426
methyl 3-methyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 121224668
1-isoquinolin-7-yl-3-morpholin-4-ylpropan-1-one
CID 71156888

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate (CID 66747718) is methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate is COC(=O)c1sc(N2CCOCC2)c(C#N)c1Cc1ccc2ccncc2c1.
What is the InChIKey of methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate?
The InChIKey is JATNLRMGCNPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-26-21(25)19-17(11-14-2-3-15-4-5-23-13-16(15)10-14)18(12-22)20(28-19)24-6-8-27-9-7-24/h2-5,10,13H,6-9,11H2,1H3.
What are the key properties of methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate?
methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate is sourced from PubChem (CID 66747718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).