[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C22H19N3O5S — CID 5191656

IUPAC[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C22H19N3O5S/c1-29-17-10-6-16(7-11-17)21(27)23-14-20(26)25-24-13-15-4-8-18(9-5-15)30-22(28)19-3-2-12-31-19/h2-13H,14H2,1H3,(H,23,27)(H,25,26)
InChIKeyQXKFGNVOHTWMSN-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.86
Rot. Bonds8

About [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 5191656) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID5191656
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C22H19N3O5S/c1-29-17-10-6-16(7-11-17)21(27)23-14-20(26)25-24-13-15-4-8-18(9-5-15)30-22(28)19-3-2-12-31-19/h2-13H,14H2,1H3,(H,23,27)(H,25,26)
InChIKeyQXKFGNVOHTWMSN-UHFFFAOYSA-N
XLogP2.86
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5187244
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6048625
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6293341
[4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6271407
4-methoxy-N-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]benzamide
CID 7976856
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 6114048
[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6079659
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028
[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 93151146
[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883097
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5108375

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 5191656) is [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is COc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is QXKFGNVOHTWMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-29-17-10-6-16(7-11-17)21(27)23-14-20(26)25-24-13-15-4-8-18(9-5-15)30-22(28)19-3-2-12-31-19/h2-13H,14H2,1H3,(H,23,27)(H,25,26).
What are the key properties of [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 5191656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).