ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H28F3NO3S — CID 92768933

About ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92768933) has the molecular formula C24H28F3NO3S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 92768933
• Molecular Formula: C24H28F3NO3S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.17
• IUPAC Name: ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CC[C@@H](C(C)(C)CC)C2
• InChI: InChI=1S/C24H28F3NO3S/c1-5-23(3,4)14-11-12-16-18(13-14)32-21(19(16)22(30)31-6-2)28-20(29)15-9-7-8-10-17(15)24(25,26)27/h7-10,14H,5-6,11-13H2,1-4H3,(H,28,29)/t14-/m1/s1
• InChIKey: RGAIAKCNCNKYJF-CQSZACIVSA-N
• XLogP: 6.74
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92768933) is ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CC[C@@H](C(C)(C)CC)C2.

What is the InChIKey of ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is RGAIAKCNCNKYJF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28F3NO3S/c1-5-23(3,4)14-11-12-16-18(13-14)32-21(19(16)22(30)31-6-2)28-20(29)15-9-7-8-10-17(15)24(25,26)27/h7-10,14H,5-6,11-13H2,1-4H3,(H,28,29)/t14-/m1/s1.

What are the key properties of ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92768933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).