[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H27NO3S — CID 7402563

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7402563) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 7402563
• Molecular Formula: C22H27NO3S
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.17
• IUPAC Name: [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2
• InChI: InChI=1S/C22H27NO3S/c1-4-15(3)17-7-5-6-8-18(17)23-21(24)13-26-22(25)20-12-16-11-14(2)9-10-19(16)27-20/h5-8,12,14-15H,4,9-11,13H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: IHXALTAHXSIINX-LSDHHAIUSA-N
• XLogP: 5.18
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7402563) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2.

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

The InChIKey is IHXALTAHXSIINX-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-4-15(3)17-7-5-6-8-18(17)23-21(24)13-26-22(25)20-12-16-11-14(2)9-10-19(16)27-20/h5-8,12,14-15H,4,9-11,13H2,1-3H3,(H,23,24)/t14-,15+/m0/s1.

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

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7402563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).