[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

C26H24N2O5S — CID 16530941

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)N(C)Cc3cccs3)c3ccccc3n2)cc1OC
InChIInChI=1S/C26H24N2O5S/c1-28(15-18-7-6-12-34-18)25(29)16-33-26(30)20-14-22(27-21-9-5-4-8-19(20)21)17-10-11-23(31-2)24(13-17)32-3/h4-14H,15-16H2,1-3H3
InChIKeyCELZFPAKOLDMAH-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.80
Rot. Bonds8

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 16530941) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
PubChem CID16530941
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)N(C)Cc3cccs3)c3ccccc3n2)cc1OC
InChIInChI=1S/C26H24N2O5S/c1-28(15-18-7-6-12-34-18)25(29)16-33-26(30)20-14-22(27-21-9-5-4-8-19(20)21)17-10-11-23(31-2)24(13-17)32-3/h4-14H,15-16H2,1-3H3
InChIKeyCELZFPAKOLDMAH-UHFFFAOYSA-N
XLogP4.80
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3570786
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
N-methyl-2-phenyl-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 27827840
(2,6-dichlorophenyl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2434662
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 55308044
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2458555
(2-benzamido-2-oxoethyl) 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968678
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23849618
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 8820337
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2093536

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (CID 16530941) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)N(C)Cc3cccs3)c3ccccc3n2)cc1OC.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is CELZFPAKOLDMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-28(15-18-7-6-12-34-18)25(29)16-33-26(30)20-14-22(27-21-9-5-4-8-19(20)21)17-10-11-23(31-2)24(13-17)32-3/h4-14H,15-16H2,1-3H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16530941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).