[4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate

C22H17NO3S — CID 46933323

IUPAC[4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate
SMILESCOc1cc(-c2ccc(COC(=O)c3cccs3)cc2)nc2ccccc12
InChIInChI=1S/C22H17NO3S/c1-25-20-13-19(23-18-6-3-2-5-17(18)20)16-10-8-15(9-11-16)14-26-22(24)21-7-4-12-27-21/h2-13H,14H2,1H3
InChIKeySEEPDSISOPKYHE-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.33
Rot. Bonds5

About [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate

[4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate (PubChem CID 46933323) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate
PubChem CID46933323
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name[4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate
SMILESCOc1cc(-c2ccc(COC(=O)c3cccs3)cc2)nc2ccccc12
InChIInChI=1S/C22H17NO3S/c1-25-20-13-19(23-18-6-3-2-5-17(18)20)16-10-8-15(9-11-16)14-26-22(24)21-7-4-12-27-21/h2-13H,14H2,1H3
InChIKeySEEPDSISOPKYHE-UHFFFAOYSA-N
XLogP5.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate?
The IUPAC name of [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate (CID 46933323) is [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate?
The canonical SMILES for [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate is COc1cc(-c2ccc(COC(=O)c3cccs3)cc2)nc2ccccc12.
What is the InChIKey of [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate?
The InChIKey is SEEPDSISOPKYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-25-20-13-19(23-18-6-3-2-5-17(18)20)16-10-8-15(9-11-16)14-26-22(24)21-7-4-12-27-21/h2-13H,14H2,1H3.
What are the key properties of [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate?
[4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyquinolin-2-yl)phenyl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 46933323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).