[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C23H27NO3S — CID 7596356

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 7596356) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

• Compound Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
• PubChem CID: 7596356
• Molecular Formula: C23H27NO3S
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.17
• IUPAC Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
• SMILES: Cc1cccc(C(C)C)c1NC(=O)COC(=O)CSc1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H27NO3S/c1-15(2)20-9-4-6-16(3)23(20)24-21(25)13-27-22(26)14-28-19-11-10-17-7-5-8-18(17)12-19/h4,6,9-12,15H,5,7-8,13-14H2,1-3H3,(H,24,25)
• InChIKey: CNFQCEFKTLIIEZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?

The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 7596356) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?

The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)CSc1ccc2c(c1)CCC2.

What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?

The InChIKey is CNFQCEFKTLIIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-15(2)20-9-4-6-16(3)23(20)24-21(25)13-27-22(26)14-28-19-11-10-17-7-5-8-18(17)12-19/h4,6,9-12,15H,5,7-8,13-14H2,1-3H3,(H,24,25).

What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 397.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 7596356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).