[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C22H20N2O3S — CID 7490286

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C22H20N2O3S/c1-15-10-16(2)12-18(11-15)24(9-5-8-23)21(25)14-27-22(26)20-13-17-6-3-4-7-19(17)28-20/h3-4,6-7,10-13H,5,9,14H2,1-2H3
InChIKeyNIEBIYYVMFSDFL-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.62
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 7490286) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID7490286
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C22H20N2O3S/c1-15-10-16(2)12-18(11-15)24(9-5-8-23)21(25)14-27-22(26)20-13-17-6-3-4-7-19(17)28-20/h3-4,6-7,10-13H,5,9,14H2,1-2H3
InChIKeyNIEBIYYVMFSDFL-UHFFFAOYSA-N
XLogP4.62
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238411
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926994
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818335
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2108726
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 27561089
4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997942
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 7490286) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc3ccccc3s2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is NIEBIYYVMFSDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-10-16(2)12-18(11-15)24(9-5-8-23)21(25)14-27-22(26)20-13-17-6-3-4-7-19(17)28-20/h3-4,6-7,10-13H,5,9,14H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7490286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).