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

C18H19N3O4S — CID 41253944

IUPACethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)cc1C
InChIInChI=1S/C18H19N3O4S/c1-3-25-18(24)16-10(2)8-15(26-16)21-14(22)9-13-17(23)20-12-7-5-4-6-11(12)19-13/h4-8,13,19H,3,9H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeySNRDGFQZJHFRDS-ZDUSSCGKSA-N
MW373.43 g/mol
LogP2.99
Rot. Bonds5

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

ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 41253944) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID41253944
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nameethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)cc1C
InChIInChI=1S/C18H19N3O4S/c1-3-25-18(24)16-10(2)8-15(26-16)21-14(22)9-13-17(23)20-12-7-5-4-6-11(12)19-13/h4-8,13,19H,3,9H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeySNRDGFQZJHFRDS-ZDUSSCGKSA-N
XLogP2.99
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 41253944) is ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is SNRDGFQZJHFRDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-25-18(24)16-10(2)8-15(26-16)21-14(22)9-13-17(23)20-12-7-5-4-6-11(12)19-13/h4-8,13,19H,3,9H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 41253944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).