1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one

C28H36F3NO3S2 — CID 157318409

About 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one

1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one (PubChem CID 157318409) has the molecular formula C28H36F3NO3S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one
• PubChem CID: 157318409
• Molecular Formula: C28H36F3NO3S2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.21
• IUPAC Name: 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)[C@@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1
• InChI: InChI=1S/C28H36F3NO3S2/c1-4-37(34,35)25-11-7-19(8-12-25)13-23(33)15-24-14-21-17-32(26(18(2)3)27(21)36-24)16-20-5-9-22(10-6-20)28(29,30)31/h7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3/t20?,22?,26-/m1/s1
• InChIKey: LCAGAKBTAQIPLH-YDJYNLAZSA-N
• XLogP: 6.78
• TPSA: 54.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one?

The IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one (CID 157318409) is 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one.

What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one?

The canonical SMILES for 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)[C@@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1.

What is the InChIKey of 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one?

The InChIKey is LCAGAKBTAQIPLH-YDJYNLAZSA-N. The full InChI is InChI=1S/C28H36F3NO3S2/c1-4-37(34,35)25-11-7-19(8-12-25)13-23(33)15-24-14-21-17-32(26(18(2)3)27(21)36-24)16-20-5-9-22(10-6-20)28(29,30)31/h7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3/t20?,22?,26-/m1/s1.

What are the key properties of 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one?

1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one has a molecular weight of 555.73 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one is sourced from PubChem (CID 157318409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).