3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid

C30H22F3NO6S — CID 142248256

About 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid

3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid (PubChem CID 142248256) has the molecular formula C30H22F3NO6S and a molecular weight of 581.57 g/mol. Its IUPAC name is 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid
• PubChem CID: 142248256
• Molecular Formula: C30H22F3NO6S
• Molecular Weight: 581.57 g/mol
• Exact Mass: 581.11
• IUPAC Name: 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid
• SMILES: O=C(O)C(=O)CNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2cccc(SC(F)(F)F)c2)c2ccc3c(c2)CCC3)cc1
• InChI: InChI=1S/C30H22F3NO6S/c31-30(32,33)41-23-6-2-5-22(14-23)25(35)15-24(21-12-7-17-3-1-4-20(17)13-21)27(37)18-8-10-19(11-9-18)28(38)34-16-26(36)29(39)40/h2,5-15H,1,3-4,16H2,(H,34,38)(H,39,40)/b24-15-
• InChIKey: CAVOTQYMCZTUII-IWIPYMOSSA-N
• XLogP: 5.32
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid?

The IUPAC name of 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid (CID 142248256) is 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid.

What is the SMILES notation for 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid?

The canonical SMILES for 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid is O=C(O)C(=O)CNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2cccc(SC(F)(F)F)c2)c2ccc3c(c2)CCC3)cc1.

What is the InChIKey of 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid?

The InChIKey is CAVOTQYMCZTUII-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H22F3NO6S/c31-30(32,33)41-23-6-2-5-22(14-23)25(35)15-24(21-12-7-17-3-1-4-20(17)13-21)27(37)18-8-10-19(11-9-18)28(38)34-16-26(36)29(39)40/h2,5-15H,1,3-4,16H2,(H,34,38)(H,39,40)/b24-15-.

What are the key properties of 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid?

3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid has a molecular weight of 581.57 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]-2-oxopropanoic acid is sourced from PubChem (CID 142248256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).