N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide

C15H15N3O3S — CID 4122673

IUPACN-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide
SMILESCCc1ccc(C=NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1
InChIInChI=1S/C15H15N3O3S/c1-3-12-5-6-13(22-12)9-16-17-15(19)11-4-7-14(18(20)21)10(2)8-11/h4-9H,3H2,1-2H3,(H,17,19)
InChIKeyMTIBEHSRNIQOHS-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.29
Rot. Bonds5

About N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide

N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide (PubChem CID 4122673) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide
PubChem CID4122673
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide
SMILESCCc1ccc(C=NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1
InChIInChI=1S/C15H15N3O3S/c1-3-12-5-6-13(22-12)9-16-17-15(19)11-4-7-14(18(20)21)10(2)8-11/h4-9H,3H2,1-2H3,(H,17,19)
InChIKeyMTIBEHSRNIQOHS-UHFFFAOYSA-N
XLogP3.29
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-ethylthiophen-2-yl)methylideneamino]-4-methylbenzamide
CID 4188286
3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 4136814
N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 3566459
N-[(5-ethylthiophen-2-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 840834
3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide
CID 4187812
N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 155679940
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 135683510
N-[(5-ethylthiophen-2-yl)methylideneamino]-2-fluorobenzamide
CID 5157104
[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
CID 4252784
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide
CID 5412339

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide (CID 4122673) is N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide is CCc1ccc(C=NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide?
The InChIKey is MTIBEHSRNIQOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-3-12-5-6-13(22-12)9-16-17-15(19)11-4-7-14(18(20)21)10(2)8-11/h4-9H,3H2,1-2H3,(H,17,19).
What are the key properties of N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide?
N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide has a molecular weight of 317.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 4122673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).