2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide

C28H33F3N2O3S2 — CID 146656973

About 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide

2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide (PubChem CID 146656973) has the molecular formula C28H33F3N2O3S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide
• PubChem CID: 146656973
• Molecular Formula: C28H33F3N2O3S2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2cc3c(s2)C(C(C)C)N(C#CC2CCC(C(F)(F)F)CC2)C3)cc1
• InChI: InChI=1S/C28H33F3N2O3S2/c1-4-38(35,36)23-11-7-20(8-12-23)15-24(34)32-25-16-21-17-33(26(18(2)3)27(21)37-25)14-13-19-5-9-22(10-6-19)28(29,30)31/h7-8,11-12,16,18-19,22,26H,4-6,9-10,15,17H2,1-3H3,(H,32,34)
• InChIKey: RXFQANMPSQLCJR-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide?

The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide (CID 146656973) is 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide.

What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide?

The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc3c(s2)C(C(C)C)N(C#CC2CCC(C(F)(F)F)CC2)C3)cc1.

What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide?

The InChIKey is RXFQANMPSQLCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O3S2/c1-4-38(35,36)23-11-7-20(8-12-23)15-24(34)32-25-16-21-17-33(26(18(2)3)27(21)37-25)14-13-19-5-9-22(10-6-19)28(29,30)31/h7-8,11-12,16,18-19,22,26H,4-6,9-10,15,17H2,1-3H3,(H,32,34).

What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide?

2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide has a molecular weight of 566.71 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide is sourced from PubChem (CID 146656973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).