[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate

C25H25NO3S — CID 16659992

IUPAC[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate
SMILESCOc1ccccc1-c1ccc2c(c1COC(=O)c1cccs1)C(C)=CC(C)(C)N2
InChIInChI=1S/C25H25NO3S/c1-16-14-25(2,3)26-20-12-11-17(18-8-5-6-9-21(18)28-4)19(23(16)20)15-29-24(27)22-10-7-13-30-22/h5-14,26H,15H2,1-4H3
InChIKeyIEBYPVJVAFFVJZ-UHFFFAOYSA-N
MW419.55 g/mol
LogP6.39
Rot. Bonds5

About [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate

[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate (PubChem CID 16659992) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate
PubChem CID16659992
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate
SMILESCOc1ccccc1-c1ccc2c(c1COC(=O)c1cccs1)C(C)=CC(C)(C)N2
InChIInChI=1S/C25H25NO3S/c1-16-14-25(2,3)26-20-12-11-17(18-8-5-6-9-21(18)28-4)19(23(16)20)15-29-24(27)22-10-7-13-30-22/h5-14,26H,15H2,1-4H3
InChIKeyIEBYPVJVAFFVJZ-UHFFFAOYSA-N
XLogP6.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate?
The IUPAC name of [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate (CID 16659992) is [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate?
The canonical SMILES for [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate is COc1ccccc1-c1ccc2c(c1COC(=O)c1cccs1)C(C)=CC(C)(C)N2.
What is the InChIKey of [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate?
The InChIKey is IEBYPVJVAFFVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-16-14-25(2,3)26-20-12-11-17(18-8-5-6-9-21(18)28-4)19(23(16)20)15-29-24(27)22-10-7-13-30-22/h5-14,26H,15H2,1-4H3.
What are the key properties of [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate?
[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 16659992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).