ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate

C19H21N3O4S — CID 2879510

IUPACethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC2Nc3ccccc3NC2=O)sc(C)c1C
InChIInChI=1S/C19H21N3O4S/c1-4-26-19(25)16-10(2)11(3)27-18(16)22-15(23)9-14-17(24)21-13-8-6-5-7-12(13)20-14/h5-8,14,20H,4,9H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyXOOLLJVCTFBEMT-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.30
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2879510) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2879510
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC2Nc3ccccc3NC2=O)sc(C)c1C
InChIInChI=1S/C19H21N3O4S/c1-4-26-19(25)16-10(2)11(3)27-18(16)22-15(23)9-14-17(24)21-13-8-6-5-7-12(13)20-14/h5-8,14,20H,4,9H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyXOOLLJVCTFBEMT-UHFFFAOYSA-N
XLogP3.30
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 2896625
Methyl 2-{[(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetyl]amino}-4,5-dimethylthiophene-3-carboxylate
CID 2918604
Methyl 4-methyl-2-(2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamido)thiophene-3-carboxylate
CID 53322984
ethyl 5-acetyl-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2080464
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 2534877
2-Methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2564184
Methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2570166
Methyl 2-{[(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetyl]amino}-5-ethylthiophene-3-carboxylate
CID 2945951
Methyl 2-{[(2-benzyl-5-oxo-3-pyrazolidinyl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 2951603
Methyl 2-{[(3-hydroxy-1,2-dihydroquinoxalin-2-yl)acetyl]amino}-5-methylthiophene-3-carboxylate
CID 2972566
Ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3921189
Ethyl 4-methyl-2-[[2-[methyl-(1-methylpiperidin-4-yl)amino]acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 4008008

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate (CID 2879510) is ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC2Nc3ccccc3NC2=O)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is XOOLLJVCTFBEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-4-26-19(25)16-10(2)11(3)27-18(16)22-15(23)9-14-17(24)21-13-8-6-5-7-12(13)20-14/h5-8,14,20H,4,9H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2879510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).