[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C24H31N3O4S — CID 6079659

IUPAC[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C24H31N3O4S/c1-2-3-4-5-6-7-8-11-22(28)25-18-23(29)27-26-17-19-12-14-20(15-13-19)31-24(30)21-10-9-16-32-21/h9-10,12-17H,2-8,11,18H2,1H3,(H,25,28)(H,27,29)/b26-17+
InChIKeyWLZHOTNKNVLPSV-YZSQISJMSA-N
MW457.60 g/mol
LogP4.67
Rot. Bonds14

About [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 6079659) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID6079659
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C24H31N3O4S/c1-2-3-4-5-6-7-8-11-22(28)25-18-23(29)27-26-17-19-12-14-20(15-13-19)31-24(30)21-10-9-16-32-21/h9-10,12-17H,2-8,11,18H2,1H3,(H,25,28)(H,27,29)/b26-17+
InChIKeyWLZHOTNKNVLPSV-YZSQISJMSA-N
XLogP4.67
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 51060557
[4-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6382457
[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5191656
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4056292
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750
[4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3667207
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6293341
[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 93151146
2-[4-[(Z)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6117351
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6272283
[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5187244
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 6079659) is [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is WLZHOTNKNVLPSV-YZSQISJMSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-2-3-4-5-6-7-8-11-22(28)25-18-23(29)27-26-17-19-12-14-20(15-13-19)31-24(30)21-10-9-16-32-21/h9-10,12-17H,2-8,11,18H2,1H3,(H,25,28)(H,27,29)/b26-17+.
What are the key properties of [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 4.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6079659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).