N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide

C23H25N3O4S — CID 90061450

IUPACN-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(=O)N/N=C(\C)c2csc3ccccc23)cc1OCC
InChIInChI=1S/C23H25N3O4S/c1-4-29-19-11-10-16(12-20(19)30-5-2)23(28)24-13-22(27)26-25-15(3)18-14-31-21-9-7-6-8-17(18)21/h6-12,14H,4-5,13H2,1-3H3,(H,24,28)(H,26,27)/b25-15+
InChIKeyAHXDJTWFRFREOP-MFKUBSTISA-N
MW439.54 g/mol
LogP3.97
Rot. Bonds9

About N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide

N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide (PubChem CID 90061450) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide
PubChem CID90061450
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(=O)N/N=C(\C)c2csc3ccccc23)cc1OCC
InChIInChI=1S/C23H25N3O4S/c1-4-29-19-11-10-16(12-20(19)30-5-2)23(28)24-13-22(27)26-25-15(3)18-14-31-21-9-7-6-8-17(18)21/h6-12,14H,4-5,13H2,1-3H3,(H,24,28)(H,26,27)/b25-15+
InChIKeyAHXDJTWFRFREOP-MFKUBSTISA-N
XLogP3.97
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.97
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-[(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-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)-3-ethoxyphenyl]-4-oxobutanamide
CID 172927602
N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 123627431
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
CID 172930266
3,4-dimethoxy-N-[2-oxo-2-[(2E)-2-(1-quinolin-4-ylethylidene)hydrazinyl]ethyl]benzamide
CID 90061604
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
N-[2-[2-[1-(1-benzofuran-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 123835974
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide
CID 172952671
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide
CID 172927601
3,4-diethoxy-N-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]benzamide
CID 46466415
N-[2-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6881851
N-[2-[(2E)-2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6322344

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide (CID 90061450) is N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCC(=O)N/N=C(\C)c2csc3ccccc23)cc1OCC.
What is the InChIKey of N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide?
The InChIKey is AHXDJTWFRFREOP-MFKUBSTISA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-4-29-19-11-10-16(12-20(19)30-5-2)23(28)24-13-22(27)26-25-15(3)18-14-31-21-9-7-6-8-17(18)21/h6-12,14H,4-5,13H2,1-3H3,(H,24,28)(H,26,27)/b25-15+.
What are the key properties of N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide?
N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide has a molecular weight of 439.54 g/mol, XLogP of 3.97, 9 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-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 90061450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).