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

C22H22ClF4N3OS2 — CID 174053682

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

tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium (PubChem CID 174053682) has the molecular formula C22H22ClF4N3OS2 and a molecular weight of 520.02 g/mol. Its IUPAC name is tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium
• PubChem CID: 174053682
• Molecular Formula: C22H22ClF4N3OS2
• Molecular Weight: 520.02 g/mol
• Exact Mass: 519.08
• IUPAC Name: tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium
• SMILES: CCn1cc(-c2c(F)cccc2[C@@H]2c3cc(Cl)sc3CN2[S+]([O-])C(C)(C)C)c(C(F)(F)F)n1
• InChI: InChI=1S/C22H22ClF4N3OS2/c1-5-29-10-14(20(28-29)22(25,26)27)18-12(7-6-8-15(18)24)19-13-9-17(23)32-16(13)11-30(19)33(31)21(2,3)4/h6-10,19H,5,11H2,1-4H3/t19-,33?/m1/s1
• InChIKey: BHFZBPKFXKQFOU-SZFQZUEASA-N
• XLogP: 6.81
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.02
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium?

The IUPAC name of tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium (CID 174053682) is tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium.

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

The canonical SMILES for tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium is CCn1cc(-c2c(F)cccc2[C@@H]2c3cc(Cl)sc3CN2[S+]([O-])C(C)(C)C)c(C(F)(F)F)n1.

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

The InChIKey is BHFZBPKFXKQFOU-SZFQZUEASA-N. The full InChI is InChI=1S/C22H22ClF4N3OS2/c1-5-29-10-14(20(28-29)22(25,26)27)18-12(7-6-8-15(18)24)19-13-9-17(23)32-16(13)11-30(19)33(31)21(2,3)4/h6-10,19H,5,11H2,1-4H3/t19-,33?/m1/s1.

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

tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium has a molecular weight of 520.02 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium is sourced from PubChem (CID 174053682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).