[4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C21H17N3O4S — CID 4197160

IUPAC[4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1cccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C21H17N3O4S/c1-14-4-2-5-16(12-14)23-19(25)20(26)24-22-13-15-7-9-17(10-8-15)28-21(27)18-6-3-11-29-18/h2-13H,1H3,(H,23,25)(H,24,26)
InChIKeyMQVTYAKYKJCVLY-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.36
Rot. Bonds5

About [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 4197160) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID4197160
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name[4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1cccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C21H17N3O4S/c1-14-4-2-5-16(12-14)23-19(25)20(26)24-22-13-15-7-9-17(10-8-15)28-21(27)18-6-3-11-29-18/h2-13H,1H3,(H,23,25)(H,24,26)
InChIKeyMQVTYAKYKJCVLY-UHFFFAOYSA-N
XLogP3.36
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate 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

[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
N'-(benzylideneamino)-N-(3-methylphenyl)oxamide
CID 4143039
N-(3-methylphenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988901
[4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6141807
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3857107
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 4135348
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126171248
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8932255
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 4197160) is [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is Cc1cccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)c1.
What is the InChIKey of [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is MQVTYAKYKJCVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-14-4-2-5-16(12-14)23-19(25)20(26)24-22-13-15-7-9-17(10-8-15)28-21(27)18-6-3-11-29-18/h2-13H,1H3,(H,23,25)(H,24,26).
What are the key properties of [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 4197160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).