N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide

C21H21N3O3S — CID 123707626

IUPACN-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NCC(=O)NN=Cc2csc3ccccc23)cc1
InChIInChI=1S/C21H21N3O3S/c1-14(2)27-17-9-7-15(8-10-17)21(26)22-12-20(25)24-23-11-16-13-28-19-6-4-3-5-18(16)19/h3-11,13-14H,12H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyPHJZZSRIGBPDMP-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.57
Rot. Bonds7

About N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide

N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide (PubChem CID 123707626) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide
PubChem CID123707626
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NCC(=O)NN=Cc2csc3ccccc23)cc1
InChIInChI=1S/C21H21N3O3S/c1-14(2)27-17-9-7-15(8-10-17)21(26)22-12-20(25)24-23-11-16-13-28-19-6-4-3-5-18(16)19/h3-11,13-14H,12H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyPHJZZSRIGBPDMP-UHFFFAOYSA-N
XLogP3.57
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-phenylbenzamide
CID 123605204
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide
CID 123741387
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-6-methoxynaphthalene-2-carboxamide
CID 123382961
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methoxybenzamide
CID 73332611
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide
CID 144580210
N-[2-oxo-2-[2-(4-propan-2-yloxybenzoyl)hydrazinyl]ethyl]benzamide
CID 43002548
2-[2-[(Z)-[(4-propan-2-yloxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 9215631
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215445
N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215609
[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6031521
4-methoxy-N-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]benzamide
CID 7976856

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide (CID 123707626) is N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NCC(=O)NN=Cc2csc3ccccc23)cc1.
What is the InChIKey of N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide?
The InChIKey is PHJZZSRIGBPDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14(2)27-17-9-7-15(8-10-17)21(26)22-12-20(25)24-23-11-16-13-28-19-6-4-3-5-18(16)19/h3-11,13-14H,12H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide?
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide has a molecular weight of 395.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 123707626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).