tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium

C24H24F4N4OS2 — CID 174053774

About tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium

tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium (PubChem CID 174053774) has the molecular formula C24H24F4N4OS2 and a molecular weight of 524.61 g/mol. Its IUPAC name is tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium
• PubChem CID: 174053774
• Molecular Formula: C24H24F4N4OS2
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.13
• IUPAC Name: tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium
• SMILES: CCn1cc(-c2c(F)cccc2C2c3c(sc(C#N)c3C)CN2[S+]([O-])C(C)(C)C)c(C(F)(F)F)n1
• InChI: InChI=1S/C24H24F4N4OS2/c1-6-31-11-15(22(30-31)24(26,27)28)20-14(8-7-9-16(20)25)21-19-13(2)17(10-29)34-18(19)12-32(21)35(33)23(3,4)5/h7-9,11,21H,6,12H2,1-5H3
• InChIKey: IUVPSRDGVFHWKJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 67.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium?

The IUPAC name of tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium (CID 174053774) is tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium?

The canonical SMILES for tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium is CCn1cc(-c2c(F)cccc2C2c3c(sc(C#N)c3C)CN2[S+]([O-])C(C)(C)C)c(C(F)(F)F)n1.

What is the InChIKey of tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium?

The InChIKey is IUVPSRDGVFHWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4OS2/c1-6-31-11-15(22(30-31)24(26,27)28)20-14(8-7-9-16(20)25)21-19-13(2)17(10-29)34-18(19)12-32(21)35(33)23(3,4)5/h7-9,11,21H,6,12H2,1-5H3.

What are the key properties of tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium?

tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium has a molecular weight of 524.61 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium is sourced from PubChem (CID 174053774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).