[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate

C23H20N4O5S — CID 19658750

IUPAC[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(=O)N/N=C(\C)c2ccc(OC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C23H20N4O5S/c1-14(16-5-11-19(12-6-16)32-23(31)20-4-3-13-33-20)26-27-22(30)21(29)25-18-9-7-17(8-10-18)24-15(2)28/h3-13H,1-2H3,(H,24,28)(H,25,29)(H,27,30)/b26-14+
InChIKeyVKRMWHFIUKHNBW-VULFUBBASA-N
MW464.50 g/mol
LogP3.40
Rot. Bonds6

About [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate

[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate (PubChem CID 19658750) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate
PubChem CID19658750
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(=O)N/N=C(\C)c2ccc(OC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C23H20N4O5S/c1-14(16-5-11-19(12-6-16)32-23(31)20-4-3-13-33-20)26-27-22(30)21(29)25-18-9-7-17(8-10-18)24-15(2)28/h3-13H,1-2H3,(H,24,28)(H,25,29)(H,27,30)/b26-14+
InChIKeyVKRMWHFIUKHNBW-VULFUBBASA-N
XLogP3.40
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]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-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
CID 19658629
[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659120
[4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660207
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283
N'-[(E)-1-thiophen-2-ylethylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 19659603
[4-[(4-chlorophenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 19184736
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
N-[4-(N-benzamido-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 4069311

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate (CID 19658750) is [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate is CC(=O)Nc1ccc(NC(=O)C(=O)N/N=C(\C)c2ccc(OC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate?
The InChIKey is VKRMWHFIUKHNBW-VULFUBBASA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-14(16-5-11-19(12-6-16)32-23(31)20-4-3-13-33-20)26-27-22(30)21(29)25-18-9-7-17(8-10-18)24-15(2)28/h3-13H,1-2H3,(H,24,28)(H,25,29)(H,27,30)/b26-14+.
What are the key properties of [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 19658750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).