ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H25N3O4S — CID 989127

IUPACethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc(C)c1C
InChIInChI=1S/C21H25N3O4S/c1-6-28-21(27)18-12(4)13(5)29-20(18)24-17(25)9-16-19(26)23-15-8-11(3)10(2)7-14(15)22-16/h7-8,16,22H,6,9H2,1-5H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyQRLPSNLBUMVXBL-MRXNPFEDSA-N
MW415.52 g/mol
LogP3.92
Rot. Bonds5

About ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 989127) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID989127
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nameethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc(C)c1C
InChIInChI=1S/C21H25N3O4S/c1-6-28-21(27)18-12(4)13(5)29-20(18)24-17(25)9-16-19(26)23-15-8-11(3)10(2)7-14(15)22-16/h7-8,16,22H,6,9H2,1-5H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyQRLPSNLBUMVXBL-MRXNPFEDSA-N
XLogP3.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2918604
ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 41253520
methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2919260
2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 175174905
methyl (6S)-2-[[2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1180058
N-(3,5-dichlorophenyl)-2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 1093116
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(3,5-dimethylphenyl)acetamide
CID 7195425
methyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate
CID 2910994
N-(4-acetamidophenyl)-2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
CID 2946822
ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 41253944
ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1180046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 989127) is ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QRLPSNLBUMVXBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-6-28-21(27)18-12(4)13(5)29-20(18)24-17(25)9-16-19(26)23-15-8-11(3)10(2)7-14(15)22-16/h7-8,16,22H,6,9H2,1-5H3,(H,23,26)(H,24,25)/t16-/m1/s1.
What are the key properties of ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 989127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).