[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C25H22N2O5S — CID 2388112

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC
InChIInChI=1S/C25H22N2O5S/c1-30-21-10-9-16(12-22(21)31-2)14-26-24(28)15-32-25(29)18-13-20(23-8-5-11-33-23)27-19-7-4-3-6-17(18)19/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyJKFCJFLTRAIQPY-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.45
Rot. Bonds8

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 2388112) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID2388112
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC
InChIInChI=1S/C25H22N2O5S/c1-30-21-10-9-16(12-22(21)31-2)14-26-24(28)15-32-25(29)18-13-20(23-8-5-11-33-23)27-19-7-4-3-6-17(18)19/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyJKFCJFLTRAIQPY-UHFFFAOYSA-N
XLogP4.45
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 2388112) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is COc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is JKFCJFLTRAIQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-30-21-10-9-16(12-22(21)31-2)14-26-24(28)15-32-25(29)18-13-20(23-8-5-11-33-23)27-19-7-4-3-6-17(18)19/h3-13H,14-15H2,1-2H3,(H,26,28).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 2388112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).