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

C20H21N3O2S — CID 6031869

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
SMILESC/C(=N/OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(C)cc1
InChIInChI=1S/C20H21N3O2S/c1-13-7-9-15(10-8-13)14(2)23-25-12-19(24)22-20-17(11-21)16-5-3-4-6-18(16)26-20/h7-10H,3-6,12H2,1-2H3,(H,22,24)/b23-14-
InChIKeyLCMHFTXIMNPZRO-UCQKPKSFSA-N
MW367.47 g/mol
LogP4.19
Rot. Bonds5

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide (PubChem CID 6031869) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
PubChem CID6031869
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
SMILESC/C(=N/OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(C)cc1
InChIInChI=1S/C20H21N3O2S/c1-13-7-9-15(10-8-13)14(2)23-25-12-19(24)22-20-17(11-21)16-5-3-4-6-18(16)26-20/h7-10H,3-6,12H2,1-2H3,(H,22,24)/b23-14-
InChIKeyLCMHFTXIMNPZRO-UCQKPKSFSA-N
XLogP4.19
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
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

2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 5442263
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 5435538
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-(4-methylphenyl)sulfonylacetamide
CID 7543767
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 3255202
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773175
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1038500
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522016
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
CID 4534053
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide (CID 6031869) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide is C/C(=N/OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(C)cc1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?
The InChIKey is LCMHFTXIMNPZRO-UCQKPKSFSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-7-9-15(10-8-13)14(2)23-25-12-19(24)22-20-17(11-21)16-5-3-4-6-18(16)26-20/h7-10H,3-6,12H2,1-2H3,(H,22,24)/b23-14-.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide has a molecular weight of 367.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methylphenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 6031869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).