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

C17H17N3O4S — CID 2972566

IUPACmethyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CC1Nc2ccccc2NC1=O
InChIInChI=1S/C17H17N3O4S/c1-9-7-10(17(23)24-2)16(25-9)20-14(21)8-13-15(22)19-12-6-4-3-5-11(12)18-13/h3-7,13,18H,8H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyWRAQKILEPFQNCC-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.60
Rot. Bonds4

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

methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2972566) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2972566
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Namemethyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CC1Nc2ccccc2NC1=O
InChIInChI=1S/C17H17N3O4S/c1-9-7-10(17(23)24-2)16(25-9)20-14(21)8-13-15(22)19-12-6-4-3-5-11(12)18-13/h3-7,13,18H,8H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyWRAQKILEPFQNCC-UHFFFAOYSA-N
XLogP2.60
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate (CID 2972566) is methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CC1Nc2ccccc2NC1=O.
What is the InChIKey of methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WRAQKILEPFQNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-9-7-10(17(23)24-2)16(25-9)20-14(21)8-13-15(22)19-12-6-4-3-5-11(12)18-13/h3-7,13,18H,8H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate?
methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2972566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).