[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H24N2O4S — CID 2518107

About [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2518107) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 2518107
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2
• InChI: InChI=1S/C22H24N2O4S/c1-15-8-9-19-16(12-15)13-20(29-19)22(26)28-14-21(25)24(11-5-10-23)17-6-3-4-7-18(17)27-2/h3-4,6-7,13,15H,5,8-9,11-12,14H2,1-2H3/t15-/m1/s1
• InChIKey: WEKBASSWXCNUHI-OAHLLOKOSA-N
• XLogP: 3.99
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2518107) is [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2.

What is the InChIKey of [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is WEKBASSWXCNUHI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15-8-9-19-16(12-15)13-20(29-19)22(26)28-14-21(25)24(11-5-10-23)17-6-3-4-7-18(17)27-2/h3-4,6-7,13,15H,5,8-9,11-12,14H2,1-2H3/t15-/m1/s1.

What are the key properties of [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2518107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).