[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H17ClN2O3S — CID 3661346

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)csc2C1
InChIInChI=1S/C19H17ClN2O3S/c1-11-2-5-14-15(10-26-17(14)6-11)19(24)25-9-18(23)22-16-7-13(20)4-3-12(16)8-21/h3-4,7,10-11H,2,5-6,9H2,1H3,(H,22,23)
InChIKeyMVTDGXHFLWGUOL-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.19
Rot. Bonds4

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3661346) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3661346
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)csc2C1
InChIInChI=1S/C19H17ClN2O3S/c1-11-2-5-14-15(10-26-17(14)6-11)19(24)25-9-18(23)22-16-7-13(20)4-3-12(16)8-21/h3-4,7,10-11H,2,5-6,9H2,1H3,(H,22,23)
InChIKeyMVTDGXHFLWGUOL-UHFFFAOYSA-N
XLogP4.19
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40783544
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5211895
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43030985
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4882954
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2102818
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 4540143
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3661346) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)csc2C1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MVTDGXHFLWGUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-11-2-5-14-15(10-26-17(14)6-11)19(24)25-9-18(23)22-16-7-13(20)4-3-12(16)8-21/h3-4,7,10-11H,2,5-6,9H2,1H3,(H,22,23).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 388.88 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3661346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).