N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C20H21N3O4S — CID 90062100

IUPACN-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NNCc2csc3ccccc23)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-26-16-8-7-13(9-17(16)27-2)20(25)21-11-19(24)23-22-10-14-12-28-18-6-4-3-5-15(14)18/h3-9,12,22H,10-11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyTVRWWMIVVDIMRV-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.47
Rot. Bonds8

About N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90062100) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90062100
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NNCc2csc3ccccc23)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-26-16-8-7-13(9-17(16)27-2)20(25)21-11-19(24)23-22-10-14-12-28-18-6-4-3-5-15(14)18/h3-9,12,22H,10-11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyTVRWWMIVVDIMRV-UHFFFAOYSA-N
XLogP2.47
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55885872
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 55785516
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
N-[2-[(2Z)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 144580105
3-[2-(3,4-dimethoxyphenyl)prop-2-enyl]-1-benzothiophene
CID 141154304
N-[2-[[4-(dimethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 46529829
N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 123627431
N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 159666218
3,4-dimethoxy-N-[2-oxo-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 41438486
N-[2-(2-hydroxyanilino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 46665369
3,4-dimethoxy-N-[2-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3893797
N-[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6321510

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90062100) is N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)NNCc2csc3ccccc23)cc1OC.
What is the InChIKey of N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is TVRWWMIVVDIMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-16-8-7-13(9-17(16)27-2)20(25)21-11-19(24)23-22-10-14-12-28-18-6-4-3-5-15(14)18/h3-9,12,22H,10-11H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 399.47 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90062100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).