[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H24N2O3S — CID 7238411

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C22H24N2O3S/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/h10-13H,3-7,9,14H2,1-2H3
InChIKeyDMBCARSJFYMZPZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.35
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7238411) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7238411
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C22H24N2O3S/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/h10-13H,3-7,9,14H2,1-2H3
InChIKeyDMBCARSJFYMZPZ-UHFFFAOYSA-N
XLogP4.35
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505602
[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] 1-benzothiophene-2-carboxylate
CID 7490286
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2426009
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7622979
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727378
[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2518107
N-(2-cyanoethyl)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63237302
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7238411) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc3c(s2)CCCC3)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is DMBCARSJFYMZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/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/h10-13H,3-7,9,14H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 4.35, 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] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7238411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).