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

C14H14N4O3S — CID 44593523

IUPAC4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H14N4O3S/c1-17(2)11-5-3-10(4-6-11)14(19)16-15-9-12-7-8-13(22-12)18(20)21/h3-9H,1-2H3,(H,16,19)/b15-9+
InChIKeyOERYKUFQIHKSQM-OQLLNIDSSA-N
MW318.36 g/mol
LogP2.49
Rot. Bonds5

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

4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44593523) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID44593523
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H14N4O3S/c1-17(2)11-5-3-10(4-6-11)14(19)16-15-9-12-7-8-13(22-12)18(20)21/h3-9H,1-2H3,(H,16,19)/b15-9+
InChIKeyOERYKUFQIHKSQM-OQLLNIDSSA-N
XLogP2.49
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.49
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-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 86809549
3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3317140
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-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44568603
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824
4-(dimethylamino)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 5335033

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44593523) is 4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is OERYKUFQIHKSQM-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-17(2)11-5-3-10(4-6-11)14(19)16-15-9-12-7-8-13(22-12)18(20)21/h3-9H,1-2H3,(H,16,19)/b15-9+.
What are the key properties of 4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 318.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44593523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).