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

C15H15N3O6S — CID 3317140

IUPAC3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])s2)cc(OC)c1OC
InChIInChI=1S/C15H15N3O6S/c1-22-11-6-9(7-12(23-2)14(11)24-3)15(19)17-16-8-10-4-5-13(25-10)18(20)21/h4-8H,1-3H3,(H,17,19)
InChIKeyLSSOWNNCJUCCKU-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.45
Rot. Bonds7

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

3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 3317140) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID3317140
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])s2)cc(OC)c1OC
InChIInChI=1S/C15H15N3O6S/c1-22-11-6-9(7-12(23-2)14(11)24-3)15(19)17-16-8-10-4-5-13(25-10)18(20)21/h4-8H,1-3H3,(H,17,19)
InChIKeyLSSOWNNCJUCCKU-UHFFFAOYSA-N
XLogP2.45
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44568603
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 45022644
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5390870
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 3317140) is 3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide is COc1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is LSSOWNNCJUCCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-22-11-6-9(7-12(23-2)14(11)24-3)15(19)17-16-8-10-4-5-13(25-10)18(20)21/h4-8H,1-3H3,(H,17,19).
What are the key properties of 3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 365.37 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 3317140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).