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

C24H33NO3S — CID 7309826

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

ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7309826) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7309826
• Molecular Formula: C24H33NO3S
• Molecular Weight: 415.60 g/mol
• Exact Mass: 415.22
• IUPAC Name: ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C24H33NO3S/c1-3-28-23(27)21-18-5-4-14(2)6-19(18)29-22(21)25-20(26)13-24-10-15-7-16(11-24)9-17(8-15)12-24/h14-17H,3-13H2,1-2H3,(H,25,26)/t14-,15?,16?,17?,24?/m0/s1
• InChIKey: DWXGVDQDTTVSLA-IOAHRDFVSA-N
• XLogP: 5.59
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7309826) is ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C)C2.

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

The InChIKey is DWXGVDQDTTVSLA-IOAHRDFVSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-3-28-23(27)21-18-5-4-14(2)6-19(18)29-22(21)25-20(26)13-24-10-15-7-16(11-24)9-17(8-15)12-24/h14-17H,3-13H2,1-2H3,(H,25,26)/t14-,15?,16?,17?,24?/m0/s1.

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

ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.60 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7309826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).