ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate

C18H20N2O6S2 — CID 2375469

IUPACethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(=O)Nc2cc(C)c(C(=O)OCC)s2)cc1C
InChIInChI=1S/C18H20N2O6S2/c1-5-25-17(23)13-9(3)7-11(27-13)19-15(21)16(22)20-12-8-10(4)14(28-12)18(24)26-6-2/h7-8H,5-6H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyNMZIQXOGKUNLEX-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.36
Rot. Bonds6

About ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 2375469) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID2375469
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Nameethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(=O)Nc2cc(C)c(C(=O)OCC)s2)cc1C
InChIInChI=1S/C18H20N2O6S2/c1-5-25-17(23)13-9(3)7-11(27-13)19-15(21)16(22)20-12-8-10(4)14(28-12)18(24)26-6-2/h7-8H,5-6H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyNMZIQXOGKUNLEX-UHFFFAOYSA-N
XLogP3.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate (CID 2375469) is ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(=O)Nc2cc(C)c(C(=O)OCC)s2)cc1C.
What is the InChIKey of ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is NMZIQXOGKUNLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-5-25-17(23)13-9(3)7-11(27-13)19-15(21)16(22)20-12-8-10(4)14(28-12)18(24)26-6-2/h7-8H,5-6H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoacetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2375469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).