2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

C21H19Cl3N2O2S — CID 44591563

About 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 44591563) has the molecular formula C21H19Cl3N2O2S and a molecular weight of 469.82 g/mol. Its IUPAC name is 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
• PubChem CID: 44591563
• Molecular Formula: C21H19Cl3N2O2S
• Molecular Weight: 469.82 g/mol
• Exact Mass: 468.02
• IUPAC Name: 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
• SMILES: CC(C)c1nccc2c1c(Sc1cc(Cl)c(Cl)cc1Cl)c1n2CCC1CC(=O)O
• InChI: InChI=1S/C21H19Cl3N2O2S/c1-10(2)19-18-15(3-5-25-19)26-6-4-11(7-17(27)28)20(26)21(18)29-16-9-13(23)12(22)8-14(16)24/h3,5,8-11H,4,6-7H2,1-2H3,(H,27,28)
• InChIKey: VONICINKTYRBRJ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.82
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The IUPAC name of 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 44591563) is 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

What is the SMILES notation for 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The canonical SMILES for 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is CC(C)c1nccc2c1c(Sc1cc(Cl)c(Cl)cc1Cl)c1n2CCC1CC(=O)O.

What is the InChIKey of 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The InChIKey is VONICINKTYRBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O2S/c1-10(2)19-18-15(3-5-25-19)26-6-4-11(7-17(27)28)20(26)21(18)29-16-9-13(23)12(22)8-14(16)24/h3,5,8-11H,4,6-7H2,1-2H3,(H,27,28).

What are the key properties of 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 469.82 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-propan-2-yl-5-(2,4,5-trichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 44591563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).