5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide

C12H9N5O4S — CID 4115626

IUPAC5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)sc(N)c1C#N
InChIInChI=1S/C12H9N5O4S/c1-6-8(4-13)11(14)22-10(6)12(18)16-15-5-7-2-3-9(21-7)17(19)20/h2-3,5H,14H2,1H3,(H,16,18)
InChIKeyTYJUPBGDVVTKCJ-UHFFFAOYSA-N
MW319.30 g/mol
LogP1.78
Rot. Bonds4

About 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide

5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide (PubChem CID 4115626) has the molecular formula C12H9N5O4S and a molecular weight of 319.30 g/mol. Its IUPAC name is 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
PubChem CID4115626
Molecular FormulaC12H9N5O4S
Molecular Weight319.30 g/mol
Exact Mass319.04
IUPAC Name5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)sc(N)c1C#N
InChIInChI=1S/C12H9N5O4S/c1-6-8(4-13)11(14)22-10(6)12(18)16-15-5-7-2-3-9(21-7)17(19)20/h2-3,5H,14H2,1H3,(H,16,18)
InChIKeyTYJUPBGDVVTKCJ-UHFFFAOYSA-N
XLogP1.78
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide
CID 4690880
3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 75123792
5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 6004771
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 5404081
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
N,N-dimethylformamide;[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 174920742
3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6874702
2-methoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 3612541
2-hydroxy-4-methoxy-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 126396561

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide (CID 4115626) is 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide is Cc1c(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)sc(N)c1C#N.
What is the InChIKey of 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is TYJUPBGDVVTKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4S/c1-6-8(4-13)11(14)22-10(6)12(18)16-15-5-7-2-3-9(21-7)17(19)20/h2-3,5H,14H2,1H3,(H,16,18).
What are the key properties of 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide?
5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 319.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 4115626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).