[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate

C23H22FN3O6S — CID 46670633

IUPAC[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccc(F)cc3nc2C)sc(C(=O)NC)c1C
InChIInChI=1S/C23H22FN3O6S/c1-5-32-23(31)18-11(2)19(20(29)25-4)34-21(18)27-17(28)10-33-22(30)15-8-13-6-7-14(24)9-16(13)26-12(15)3/h6-9H,5,10H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyZOPQPDANIRRTST-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.38
Rot. Bonds7

About [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate

[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate (PubChem CID 46670633) has the molecular formula C23H22FN3O6S and a molecular weight of 487.51 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
PubChem CID46670633
Molecular FormulaC23H22FN3O6S
Molecular Weight487.51 g/mol
Exact Mass487.12
IUPAC Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccc(F)cc3nc2C)sc(C(=O)NC)c1C
InChIInChI=1S/C23H22FN3O6S/c1-5-32-23(31)18-11(2)19(20(29)25-4)34-21(18)27-17(28)10-33-22(30)15-8-13-6-7-14(24)9-16(13)26-12(15)3/h6-9H,5,10H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyZOPQPDANIRRTST-UHFFFAOYSA-N
XLogP3.38
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 47085000
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 3882674
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46686797
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8829031
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8673349
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825
ethyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7818652

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate (CID 46670633) is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccc(F)cc3nc2C)sc(C(=O)NC)c1C.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate?
The InChIKey is ZOPQPDANIRRTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6S/c1-5-32-23(31)18-11(2)19(20(29)25-4)34-21(18)27-17(28)10-33-22(30)15-8-13-6-7-14(24)9-16(13)26-12(15)3/h6-9H,5,10H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate?
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 46670633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).