[3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C26H20ClN3O4S — CID 3476951

IUPAC[3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccccc1C(=O)NCC(=O)NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C26H20ClN3O4S/c1-16-7-2-3-10-19(16)25(32)28-15-22(31)30-29-14-17-8-6-9-18(13-17)34-26(33)24-23(27)20-11-4-5-12-21(20)35-24/h2-14H,15H2,1H3,(H,28,32)(H,30,31)
InChIKeyLLRNKWXOTKRYAG-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.96
Rot. Bonds7

About [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3476951) has the molecular formula C26H20ClN3O4S and a molecular weight of 505.98 g/mol. Its IUPAC name is [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID3476951
Molecular FormulaC26H20ClN3O4S
Molecular Weight505.98 g/mol
Exact Mass505.09
IUPAC Name[3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccccc1C(=O)NCC(=O)NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C26H20ClN3O4S/c1-16-7-2-3-10-19(16)25(32)28-15-22(31)30-29-14-17-8-6-9-18(13-17)34-26(33)24-23(27)20-11-4-5-12-21(20)35-24/h2-14H,15H2,1H3,(H,28,32)(H,30,31)
InChIKeyLLRNKWXOTKRYAG-UHFFFAOYSA-N
XLogP4.96
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.96
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

[3-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4559492
[3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5216284
[3-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6024391
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6296924
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6187059
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809
[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4156687
[4-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6041898
[3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3327589
[3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4150520
2-chloro-N-[2-[2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4605421
[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3694918

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 3476951) is [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1ccccc1C(=O)NCC(=O)NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is LLRNKWXOTKRYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4S/c1-16-7-2-3-10-19(16)25(32)28-15-22(31)30-29-14-17-8-6-9-18(13-17)34-26(33)24-23(27)20-11-4-5-12-21(20)35-24/h2-14H,15H2,1H3,(H,28,32)(H,30,31).
What are the key properties of [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 505.98 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3476951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).