N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide

C20H17F3N4O3S — CID 6892636

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide
SMILESN#Cc1c(NC(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)sc2c1CCCC2
InChIInChI=1S/C20H17F3N4O3S/c21-20(22,23)12-4-3-5-13(8-12)26-17(28)10-25-30-11-18(29)27-19-15(9-24)14-6-1-2-7-16(14)31-19/h3-5,8,10H,1-2,6-7,11H2,(H,26,28)(H,27,29)/b25-10+
InChIKeyNCMQAEOTYFJRSP-KIBLKLHPSA-N
MW450.44 g/mol
LogP4.10
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide (PubChem CID 6892636) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide
PubChem CID6892636
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide
SMILESN#Cc1c(NC(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)sc2c1CCCC2
InChIInChI=1S/C20H17F3N4O3S/c21-20(22,23)12-4-3-5-13(8-12)26-17(28)10-25-30-11-18(29)27-19-15(9-24)14-6-1-2-7-16(14)31-19/h3-5,8,10H,1-2,6-7,11H2,(H,26,28)(H,27,29)/b25-10+
InChIKeyNCMQAEOTYFJRSP-KIBLKLHPSA-N
XLogP4.10
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.10
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

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526013
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7965065
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 35792292
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 6031869
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 42965172
2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 129449231
2-[(E)-1-(4-bromophenyl)ethylideneamino]oxy-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 5442263

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide (CID 6892636) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide is N#Cc1c(NC(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide?
The InChIKey is NCMQAEOTYFJRSP-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c21-20(22,23)12-4-3-5-13(8-12)26-17(28)10-25-30-11-18(29)27-19-15(9-24)14-6-1-2-7-16(14)31-19/h3-5,8,10H,1-2,6-7,11H2,(H,26,28)(H,27,29)/b25-10+.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide has a molecular weight of 450.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide is sourced from PubChem (CID 6892636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).