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

C18H16N2O3S — CID 7835448

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2csc3c2CCCC3)c1
InChIInChI=1S/C18H16N2O3S/c19-9-12-4-3-5-13(8-12)20-17(21)10-23-18(22)15-11-24-16-7-2-1-6-14(15)16/h3-5,8,11H,1-2,6-7,10H2,(H,20,21)
InChIKeyXFVGSPFFGFNTJZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.29
Rot. Bonds4

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

[2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835448) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835448
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2csc3c2CCCC3)c1
InChIInChI=1S/C18H16N2O3S/c19-9-12-4-3-5-13(8-12)20-17(21)10-23-18(22)15-11-24-16-7-2-1-6-14(15)16/h3-5,8,11H,1-2,6-7,10H2,(H,20,21)
InChIKeyXFVGSPFFGFNTJZ-UHFFFAOYSA-N
XLogP3.29
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650045
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830684
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835119
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-(2-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835423
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835632
[2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 4691498
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2112491
[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771765
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966209
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2669652
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987624

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835448) is [2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is N#Cc1cccc(NC(=O)COC(=O)c2csc3c2CCCC3)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XFVGSPFFGFNTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c19-9-12-4-3-5-13(8-12)20-17(21)10-23-18(22)15-11-24-16-7-2-1-6-14(15)16/h3-5,8,11H,1-2,6-7,10H2,(H,20,21).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).