N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide

C21H23N3O4S — CID 5435538

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(/C(C)=N\OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-13(14-8-9-17(26-2)18(10-14)27-3)24-28-12-20(25)23-21-16(11-22)15-6-4-5-7-19(15)29-21/h8-10H,4-7,12H2,1-3H3,(H,23,25)/b24-13-
InChIKeyZRHOHVWIGHIAKJ-CFRMEGHHSA-N
MW413.50 g/mol
LogP3.90
Rot. Bonds7

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide (PubChem CID 5435538) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
PubChem CID5435538
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(/C(C)=N\OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-13(14-8-9-17(26-2)18(10-14)27-3)24-28-12-20(25)23-21-16(11-22)15-6-4-5-7-19(15)29-21/h8-10H,4-7,12H2,1-3H3,(H,23,25)/b24-13-
InChIKeyZRHOHVWIGHIAKJ-CFRMEGHHSA-N
XLogP3.90
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 6068929
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 6031869
2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 5442263
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 2078870
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903378
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2433713
3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
CID 4511123
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108807489
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 3548413
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8753667
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide (CID 5435538) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide is COc1ccc(/C(C)=N\OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The InChIKey is ZRHOHVWIGHIAKJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13(14-8-9-17(26-2)18(10-14)27-3)24-28-12-20(25)23-21-16(11-22)15-6-4-5-7-19(15)29-21/h8-10H,4-7,12H2,1-3H3,(H,23,25)/b24-13-.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide has a molecular weight of 413.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 5435538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).