methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate

C16H16N2O4S — CID 129159847

IUPACmethyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate
SMILESC=Nc1c(O)cc(-c2sc(C(=O)OC)cc2C)cc1C(=O)NC
InChIInChI=1S/C16H16N2O4S/c1-8-5-12(16(21)22-4)23-14(8)9-6-10(15(20)18-3)13(17-2)11(19)7-9/h5-7,19H,2H2,1,3-4H3,(H,18,20)
InChIKeyHUPAUCNIWRNARG-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.91
Rot. Bonds4

About methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate

methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate (PubChem CID 129159847) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate
PubChem CID129159847
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate
SMILESC=Nc1c(O)cc(-c2sc(C(=O)OC)cc2C)cc1C(=O)NC
InChIInChI=1S/C16H16N2O4S/c1-8-5-12(16(21)22-4)23-14(8)9-6-10(15(20)18-3)13(17-2)11(19)7-9/h5-7,19H,2H2,1,3-4H3,(H,18,20)
InChIKeyHUPAUCNIWRNARG-UHFFFAOYSA-N
XLogP2.91
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate (CID 129159847) is methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate is C=Nc1c(O)cc(-c2sc(C(=O)OC)cc2C)cc1C(=O)NC.
What is the InChIKey of methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate?
The InChIKey is HUPAUCNIWRNARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-8-5-12(16(21)22-4)23-14(8)9-6-10(15(20)18-3)13(17-2)11(19)7-9/h5-7,19H,2H2,1,3-4H3,(H,18,20).
What are the key properties of methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate?
methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-hydroxy-5-(methylcarbamoyl)-4-(methylideneamino)phenyl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 129159847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).