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

C20H23N3O4S — CID 2945951

IUPACmethyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)s1
InChIInChI=1S/C20H23N3O4S/c1-5-12-8-13(20(26)27-4)19(28-12)23-17(24)9-16-18(25)22-15-7-11(3)10(2)6-14(15)21-16/h6-8,16,21H,5,9H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyANCCJIYVXCZYBX-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.48
Rot. Bonds5

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

methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 2945951) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID2945951
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)s1
InChIInChI=1S/C20H23N3O4S/c1-5-12-8-13(20(26)27-4)19(28-12)23-17(24)9-16-18(25)22-15-7-11(3)10(2)6-14(15)21-16/h6-8,16,21H,5,9H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyANCCJIYVXCZYBX-UHFFFAOYSA-N
XLogP3.48
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 2945951) is methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)s1.
What is the InChIKey of methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is ANCCJIYVXCZYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-5-12-8-13(20(26)27-4)19(28-12)23-17(24)9-16-18(25)22-15-7-11(3)10(2)6-14(15)21-16/h6-8,16,21H,5,9H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 2945951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).