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

C19H19Cl2NO3S — CID 3924847

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

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 3924847) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 3924847
• Molecular Formula: C19H19Cl2NO3S
• Molecular Weight: 412.34 g/mol
• Exact Mass: 411.05
• IUPAC Name: [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: Cc1ccc(Cl)c(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c1Cl
• InChI: InChI=1S/C19H19Cl2NO3S/c1-10-3-6-14-12(7-10)8-15(26-14)19(24)25-9-16(23)22-18-13(20)5-4-11(2)17(18)21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,22,23)
• InChIKey: IKTDQALNMOJHKI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.34
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 3924847) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1ccc(Cl)c(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c1Cl.

What is the InChIKey of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is IKTDQALNMOJHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c1-10-3-6-14-12(7-10)8-15(26-14)19(24)25-9-16(23)22-18-13(20)5-4-11(2)17(18)21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,22,23).

What are the key properties of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 412.34 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3924847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).