N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane

C22H25N3O4S — CID 144580150

IUPACN-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
SMILESCC.COc1ccc(C(=O)NCC(=O)N/N=C/c2csc3ccccc23)cc1OC
InChIInChI=1S/C20H19N3O4S.C2H6/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;1-2/h3-10,12H,11H2,1-2H3,(H,21,25)(H,23,24);1-2H3/b22-10+;
InChIKeyKORUWQGHKQUKMW-UAONINCZSA-N
MW427.53 g/mol
LogP3.82
Rot. Bonds7

About N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane

N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane (PubChem CID 144580150) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane.

Molecular Properties

Compound NameN-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
PubChem CID144580150
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
SMILESCC.COc1ccc(C(=O)NCC(=O)N/N=C/c2csc3ccccc23)cc1OC
InChIInChI=1S/C20H19N3O4S.C2H6/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;1-2/h3-10,12H,11H2,1-2H3,(H,21,25)(H,23,24);1-2H3/b22-10+;
InChIKeyKORUWQGHKQUKMW-UAONINCZSA-N
XLogP3.82
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.82
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'}

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Related Compounds

N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methoxybenzamide
CID 73332611
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-6-methoxynaphthalene-2-carboxamide
CID 123382961
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
3,4-dimethoxy-N-[2-oxo-2-[2-(4H-thieno[3,2-b]pyrrol-3-ylmethylidene)hydrazinyl]ethyl]benzamide
CID 123272456
N-[2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3986823
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide
CID 123741387
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-phenylbenzamide
CID 123605204
N-[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6321510
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 123707626
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
N-[2-[2-[(2-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3630521
N-[2-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6881851

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane?
The IUPAC name of N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane (CID 144580150) is N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane.
What is the SMILES notation for N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane?
The canonical SMILES for N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane is CC.COc1ccc(C(=O)NCC(=O)N/N=C/c2csc3ccccc23)cc1OC.
What is the InChIKey of N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane?
The InChIKey is KORUWQGHKQUKMW-UAONINCZSA-N. The full InChI is InChI=1S/C20H19N3O4S.C2H6/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;1-2/h3-10,12H,11H2,1-2H3,(H,21,25)(H,23,24);1-2H3/b22-10+;.
What are the key properties of N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane?
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane has a molecular weight of 427.53 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane is sourced from PubChem (CID 144580150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).