methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate

C13H9N3O6S — CID 3150541

IUPACmethyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C#N)c1C
InChIInChI=1S/C13H9N3O6S/c1-6-7(5-14)12(23-10(6)13(18)21-2)15-11(17)8-3-4-9(22-8)16(19)20/h3-4H,1-2H3,(H,15,17)
InChIKeyAJXHHTZHLVYSLA-UHFFFAOYSA-N
MW335.30 g/mol
LogP2.47
Rot. Bonds4

About methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate

methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 3150541) has the molecular formula C13H9N3O6S and a molecular weight of 335.30 g/mol. Its IUPAC name is methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate
PubChem CID3150541
Molecular FormulaC13H9N3O6S
Molecular Weight335.30 g/mol
Exact Mass335.02
IUPAC Namemethyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C#N)c1C
InChIInChI=1S/C13H9N3O6S/c1-6-7(5-14)12(23-10(6)13(18)21-2)15-11(17)8-3-4-9(22-8)16(19)20/h3-4H,1-2H3,(H,15,17)
InChIKeyAJXHHTZHLVYSLA-UHFFFAOYSA-N
XLogP2.47
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate (CID 3150541) is methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is AJXHHTZHLVYSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6S/c1-6-7(5-14)12(23-10(6)13(18)21-2)15-11(17)8-3-4-9(22-8)16(19)20/h3-4H,1-2H3,(H,15,17).
What are the key properties of methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate?
methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 335.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 3150541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).