N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide

C13H12N2O4S — CID 135543354

IUPACN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cccs1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C13H12N2O4S/c1-7-6-9(16)11(13(18)19-7)8(2)14-15-12(17)10-4-3-5-20-10/h3-6,16H,1-2H3,(H,15,17)/b14-8+
InChIKeyUAHNDBJMOWCTMN-RIYZIHGNSA-N
MW292.32 g/mol
LogP1.87
Rot. Bonds3

About N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide

N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide (PubChem CID 135543354) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide
PubChem CID135543354
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cccs1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C13H12N2O4S/c1-7-6-9(16)11(13(18)19-7)8(2)14-15-12(17)10-4-3-5-20-10/h3-6,16H,1-2H3,(H,15,17)/b14-8+
InChIKeyUAHNDBJMOWCTMN-RIYZIHGNSA-N
XLogP1.87
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[(thien-2-ylcarbonyl)hydrazono]butanoate
CID 5370293
Ethyl 3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 574174
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide
CID 135496628
N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide
CID 172958475
Butanoic acid, 3-(2-thenoylhydrazono)-, ethyl ester
CID 5807526
Ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 3467381
Ethyl 2-methyl-3-[(2-thienylcarbonyl)hydrazono]butanoate
CID 9621970
(2E)-2-(thiophene-2-carbonylhydrazinylidene)propanoic acid
CID 15734911
ethyl (2S,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 25365814
ethyl (2R,3Z)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 40564068
ethyl (2S,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 92320536
ethyl (2R,3E)-2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 98073266

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide (CID 135543354) is N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide is C/C(=N\NC(=O)c1cccs1)c1c(O)cc(C)oc1=O.
What is the InChIKey of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide?
The InChIKey is UAHNDBJMOWCTMN-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7-6-9(16)11(13(18)19-7)8(2)14-15-12(17)10-4-3-5-20-10/h3-6,16H,1-2H3,(H,15,17)/b14-8+.
What are the key properties of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide?
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide has a molecular weight of 292.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 135543354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).