[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C29H26ClN3O5S — CID 6031521

IUPAC[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCCCOc1ccc(C(=O)NCC(=O)N/N=C\c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C29H26ClN3O5S/c1-2-3-16-37-21-14-12-19(13-15-21)28(35)31-18-25(34)33-32-17-20-8-4-6-10-23(20)38-29(36)27-26(30)22-9-5-7-11-24(22)39-27/h4-15,17H,2-3,16,18H2,1H3,(H,31,35)(H,33,34)/b32-17-
InChIKeyWWLPZNMEIOEZNK-KYHGBAKBSA-N
MW564.06 g/mol
LogP5.83
Rot. Bonds11

About [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 6031521) has the molecular formula C29H26ClN3O5S and a molecular weight of 564.06 g/mol. Its IUPAC name is [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID6031521
Molecular FormulaC29H26ClN3O5S
Molecular Weight564.06 g/mol
Exact Mass563.13
IUPAC Name[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCCCOc1ccc(C(=O)NCC(=O)N/N=C\c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C29H26ClN3O5S/c1-2-3-16-37-21-14-12-19(13-15-21)28(35)31-18-25(34)33-32-17-20-8-4-6-10-23(20)38-29(36)27-26(30)22-9-5-7-11-24(22)39-27/h4-15,17H,2-3,16,18H2,1H3,(H,31,35)(H,33,34)/b32-17-
InChIKeyWWLPZNMEIOEZNK-KYHGBAKBSA-N
XLogP5.83
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 44722053
[2-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265286
[2-[(Z)-[[4-[(4-chlorophenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265408
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6896262
3-chloro-N-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 6114595
[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3270219
[4-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6041898
[2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6266783
N-[2-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 51061291
N-[2-[(2Z)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 6106414
[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4318962

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 6031521) is [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is CCCCOc1ccc(C(=O)NCC(=O)N/N=C\c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is WWLPZNMEIOEZNK-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H26ClN3O5S/c1-2-3-16-37-21-14-12-19(13-15-21)28(35)31-18-25(34)33-32-17-20-8-4-6-10-23(20)38-29(36)27-26(30)22-9-5-7-11-24(22)39-27/h4-15,17H,2-3,16,18H2,1H3,(H,31,35)(H,33,34)/b32-17-.
What are the key properties of [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 564.06 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6031521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).