[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

C21H20N2O5S — CID 7648180

IUPAC[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)nc3ccccc23)sc(C)c1C
InChIInChI=1S/C21H20N2O5S/c1-11-9-15(14-7-5-6-8-16(14)22-11)20(25)28-10-17(24)23-19-18(21(26)27-4)12(2)13(3)29-19/h5-9H,10H2,1-4H3,(H,23,24)
InChIKeyMCXUWXQMJANZIY-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.80
Rot. Bonds5

About [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 7648180) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID7648180
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)nc3ccccc23)sc(C)c1C
InChIInChI=1S/C21H20N2O5S/c1-11-9-15(14-7-5-6-8-16(14)22-11)20(25)28-10-17(24)23-19-18(21(26)27-4)12(2)13(3)29-19/h5-9H,10H2,1-4H3,(H,23,24)
InChIKeyMCXUWXQMJANZIY-UHFFFAOYSA-N
XLogP3.80
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 5139557
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484664
[2-(3-methoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484557
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7351421
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484633
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 845169
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 7814051
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7806398
3-[[2-(2-methylquinoline-4-carbonyl)oxyacetyl]amino]benzoic acid
CID 23913779
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 23829632
[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2454944

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 7648180) is [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2cc(C)nc3ccccc23)sc(C)c1C.
What is the InChIKey of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is MCXUWXQMJANZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-11-9-15(14-7-5-6-8-16(14)22-11)20(25)28-10-17(24)23-19-18(21(26)27-4)12(2)13(3)29-19/h5-9H,10H2,1-4H3,(H,23,24).
What are the key properties of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 7648180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).