3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide

C16H18N2O4S — CID 5342152

IUPAC3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC
InChIInChI=1S/C16H18N2O4S/c1-10-11(5-6-23-10)9-17-18-16(19)12-7-13(20-2)15(22-4)14(8-12)21-3/h5-9H,1-4H3,(H,18,19)/b17-9+
InChIKeyAYVUMJJNEANSDG-RQZCQDPDSA-N
MW334.40 g/mol
LogP2.85
Rot. Bonds6

About 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide

3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide (PubChem CID 5342152) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide
PubChem CID5342152
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC
InChIInChI=1S/C16H18N2O4S/c1-10-11(5-6-23-10)9-17-18-16(19)12-7-13(20-2)15(22-4)14(8-12)21-3/h5-9H,1-4H3,(H,18,19)/b17-9+
InChIKeyAYVUMJJNEANSDG-RQZCQDPDSA-N
XLogP2.85
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

LASSBio-294
CID 9579598
N'-(3-methoxybenzylidene)-2-thiophenecarbohydrazide
CID 6880401
N'-(4-hydroxy-3-methoxybenzylidene)-2-thiophenecarbohydrazide
CID 135641355
N-[(E)-1-benzothiophen-2-ylmethylideneamino]-3,4,5-trimethoxybenzamide
CID 145985329
3,5-dimethoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 2102438
N'-[(E)-(5-methylthiophen-2-yl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883074
N'-[(E)-(3-methylthiophen-2-yl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883293
N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908726
3,4,5-triethoxy-N'-(3-thienylmethylene)benzohydrazide
CID 6873899
N'-(3-cyclohexen-1-ylmethylene)-3,4,5-trimethoxybenzohydrazide
CID 9608488
N'-(4-hydroxy-3,5-dimethoxybenzylidene)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 135401355
3,4,5-trimethoxy-N-[2-(2-thienyl)ethyl]benzamide
CID 27770210

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide (CID 5342152) is 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide is COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide?
The InChIKey is AYVUMJJNEANSDG-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-10-11(5-6-23-10)9-17-18-16(19)12-7-13(20-2)15(22-4)14(8-12)21-3/h5-9H,1-4H3,(H,18,19)/b17-9+.
What are the key properties of 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide?
3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide has a molecular weight of 334.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(E)-(2-methylthiophen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 5342152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).