[2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate

C24H19N3O3S — CID 19659210

IUPAC[2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate
SMILESC/C(=N\NC(=O)c1ccccc1-n1cccc1)c1ccccc1OC(=O)c1cccs1
InChIInChI=1S/C24H19N3O3S/c1-17(18-9-3-5-12-21(18)30-24(29)22-13-8-16-31-22)25-26-23(28)19-10-2-4-11-20(19)27-14-6-7-15-27/h2-16H,1H3,(H,26,28)/b25-17+
InChIKeyLCUHIJIAFXDXSH-KOEQRZSOSA-N
MW429.50 g/mol
LogP4.91
Rot. Bonds6

About [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate

[2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate (PubChem CID 19659210) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate
PubChem CID19659210
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name[2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate
SMILESC/C(=N\NC(=O)c1ccccc1-n1cccc1)c1ccccc1OC(=O)c1cccs1
InChIInChI=1S/C24H19N3O3S/c1-17(18-9-3-5-12-21(18)30-24(29)22-13-8-16-31-22)25-26-23(28)19-10-2-4-11-20(19)27-14-6-7-15-27/h2-16H,1H3,(H,26,28)/b25-17+
InChIKeyLCUHIJIAFXDXSH-KOEQRZSOSA-N
XLogP4.91
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylethylideneamino)-2-pyrrol-1-ylbenzamide
CID 5051594
[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate
CID 4062894
N-[1-(2-hydroxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 761702
N-[1-(4-chlorophenyl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 4578193
N-[(E)-1-(3,5-dihydroxyphenyl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 17126850
2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 5428052
2-chloro-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 5333978
2-pyrrol-1-yl-N-(thiophen-2-ylmethylideneamino)benzamide
CID 1484943
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]thiophene-2-carboxamide
CID 6144982
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 6293320
2-anilino-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5090031
N-[(E)-1-(4-fluorophenyl)propylideneamino]-2-pyrrol-1-ylbenzamide
CID 16555755

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate (CID 19659210) is [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate is C/C(=N\NC(=O)c1ccccc1-n1cccc1)c1ccccc1OC(=O)c1cccs1.
What is the InChIKey of [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate?
The InChIKey is LCUHIJIAFXDXSH-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-17(18-9-3-5-12-21(18)30-24(29)22-13-8-16-31-22)25-26-23(28)19-10-2-4-11-20(19)27-14-6-7-15-27/h2-16H,1H3,(H,26,28)/b25-17+.
What are the key properties of [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate?
[2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 19659210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).