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

C13H12N2O4S — CID 172958475

IUPACN-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide
SMILESCC1=CC(=O)C(/C(C)=N/NC(=O)c2cccs2)C(=O)O1
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/h3-6,11H,1-2H3,(H,15,17)/b14-8+
InChIKeyANFLBUYKBFQIMC-RIYZIHGNSA-N
MW292.32 g/mol
LogP1.50
Rot. Bonds3

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

N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide (PubChem CID 172958475) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide
PubChem CID172958475
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide
SMILESCC1=CC(=O)C(/C(C)=N/NC(=O)c2cccs2)C(=O)O1
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/h3-6,11H,1-2H3,(H,15,17)/b14-8+
InChIKeyANFLBUYKBFQIMC-RIYZIHGNSA-N
XLogP1.50
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide (CID 172958475) is N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide is CC1=CC(=O)C(/C(C)=N/NC(=O)c2cccs2)C(=O)O1.
What is the InChIKey of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide?
The InChIKey is ANFLBUYKBFQIMC-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/h3-6,11H,1-2H3,(H,15,17)/b14-8+.
What are the key properties of N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide?
N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide has a molecular weight of 292.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(6-methyl-2,4-dioxopyran-3-yl)ethylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 172958475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).