ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H26N2O4S — CID 7636636

About ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7636636) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7636636
• Molecular Formula: C21H26N2O4S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.16
• IUPAC Name: ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CNc2ccccc2OC)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C21H26N2O4S/c1-4-27-21(25)19-14-10-9-13(2)11-17(14)28-20(19)23-18(24)12-22-15-7-5-6-8-16(15)26-3/h5-8,13,22H,4,9-12H2,1-3H3,(H,23,24)/t13-/m0/s1
• InChIKey: LICKXVJCZLDOIC-ZDUSSCGKSA-N
• XLogP: 4.11
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7636636) is ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2ccccc2OC)sc2c1CC[C@H](C)C2.

What is the InChIKey of ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LICKXVJCZLDOIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-27-21(25)19-14-10-9-13(2)11-17(14)28-20(19)23-18(24)12-22-15-7-5-6-8-16(15)26-3/h5-8,13,22H,4,9-12H2,1-3H3,(H,23,24)/t13-/m0/s1.

What are the key properties of ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7636636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).