4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide

C13H11N3O4S — CID 3663595

IUPAC4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)NN=Cc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H11N3O4S/c1-20-10-4-2-9(3-5-10)13(17)15-14-8-11-6-7-12(21-11)16(18)19/h2-8H,1H3,(H,15,17)
InChIKeyXBBNVDBSHLJKJC-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.43
Rot. Bonds5

About 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 3663595) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID3663595
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC Name4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)NN=Cc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H11N3O4S/c1-20-10-4-2-9(3-5-10)13(17)15-14-8-11-6-7-12(21-11)16(18)19/h2-8H,1H3,(H,15,17)
InChIKeyXBBNVDBSHLJKJC-UHFFFAOYSA-N
XLogP2.43
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
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
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3317140
3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44568603
4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 86809549
(E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
CID 46495273
2-chloro-N-[4-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 92847304
2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135913
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 3663595) is 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide is COc1ccc(C(=O)NN=Cc2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is XBBNVDBSHLJKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-20-10-4-2-9(3-5-10)13(17)15-14-8-11-6-7-12(21-11)16(18)19/h2-8H,1H3,(H,15,17).
What are the key properties of 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 305.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 3663595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).