ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate

C21H22N2O4S — CID 39767995

IUPACethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(=O)cc(C)c3ccccc32)sc(C)c1C
InChIInChI=1S/C21H22N2O4S/c1-5-27-21(26)19-13(3)14(4)28-20(19)22-17(24)11-23-16-9-7-6-8-15(16)12(2)10-18(23)25/h6-10H,5,11H2,1-4H3,(H,22,24)
InChIKeyNPRNAEJKYMQWMZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.80
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 39767995) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID39767995
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(=O)cc(C)c3ccccc32)sc(C)c1C
InChIInChI=1S/C21H22N2O4S/c1-5-27-21(26)19-13(3)14(4)28-20(19)22-17(24)11-23-16-9-7-6-8-15(16)12(2)10-18(23)25/h6-10H,5,11H2,1-4H3,(H,22,24)
InChIKeyNPRNAEJKYMQWMZ-UHFFFAOYSA-N
XLogP3.80
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39763580
ethyl 4,5-dimethyl-2-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 51208454
2-[[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 56501159
ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 1019649
N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39767924
ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46302476
ethyl 2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692313
ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2654361
ethyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 9419839
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 16849358
ethyl 2-[[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 39768572
ethyl 4-phenyl-2-[[2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 39768380

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 39767995) is ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2c(=O)cc(C)c3ccccc32)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is NPRNAEJKYMQWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-5-27-21(26)19-13(3)14(4)28-20(19)22-17(24)11-23-16-9-7-6-8-15(16)12(2)10-18(23)25/h6-10H,5,11H2,1-4H3,(H,22,24).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 39767995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).