[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H25NO3S — CID 7402502

About [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7402502) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 7402502
• Molecular Formula: C21H25NO3S
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.16
• IUPAC Name: [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: Cc1ccccc1CN(C)C(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2
• InChI: InChI=1S/C21H25NO3S/c1-14-8-9-18-17(10-14)11-19(26-18)21(24)25-13-20(23)22(3)12-16-7-5-4-6-15(16)2/h4-7,11,14H,8-10,12-13H2,1-3H3/t14-/m1/s1
• InChIKey: LSOCDYNUAANJDI-CQSZACIVSA-N
• XLogP: 4.00
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.50
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7402502) is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1ccccc1CN(C)C(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2.

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

The InChIKey is LSOCDYNUAANJDI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-14-8-9-18-17(10-14)11-19(26-18)21(24)25-13-20(23)22(3)12-16-7-5-4-6-15(16)2/h4-7,11,14H,8-10,12-13H2,1-3H3/t14-/m1/s1.

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

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7402502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).