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

C21H19N3O3S — CID 93151146

IUPAC[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccccc1NCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C21H19N3O3S/c1-15-5-2-3-6-18(15)22-14-20(25)24-23-13-16-8-10-17(11-9-16)27-21(26)19-7-4-12-28-19/h2-13,22H,14H2,1H3,(H,24,25)/b23-13+
InChIKeyBTRYSHXRSXPBCV-YDZHTSKRSA-N
MW393.47 g/mol
LogP3.84
Rot. Bonds7

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

[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 93151146) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is [4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID93151146
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccccc1NCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C21H19N3O3S/c1-15-5-2-3-6-18(15)22-14-20(25)24-23-13-16-8-10-17(11-9-16)27-21(26)19-7-4-12-28-19/h2-13,22H,14H2,1H3,(H,24,25)/b23-13+
InChIKeyBTRYSHXRSXPBCV-YDZHTSKRSA-N
XLogP3.84
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
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

[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6293341
[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6040606
[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5191656
[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6079659
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6272283
[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5108375
[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5187244
[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883097
[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110509291
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(2-methylanilino)acetamide
CID 5414254
[4-[(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1356844
N-[(3,4-dichlorophenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 4111290

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 93151146) is [4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is Cc1ccccc1NCC(=O)N/N=C/c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is BTRYSHXRSXPBCV-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-15-5-2-3-6-18(15)22-14-20(25)24-23-13-16-8-10-17(11-9-16)27-21(26)19-7-4-12-28-19/h2-13,22H,14H2,1H3,(H,24,25)/b23-13+.
What are the key properties of [4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 93151146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).