2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide

C25H33F2N3O2SSi — CID 87424756

IUPAC2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(F)c2)C(N)=S)c1
InChIInChI=1S/C25H33F2N3O2SSi/c1-14(2)34(15(3)4,16(5)6)32-22-12-19(31-7)11-20(23(22)27)24(25(29)33)30-18-9-8-17(13-28)21(26)10-18/h8-12,14-16,24,30H,1-7H3,(H2,29,33)
InChIKeyBIXUARIYNPISPI-UHFFFAOYSA-N
MW505.71 g/mol
LogP6.84
Rot. Bonds10

About 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide

2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide (PubChem CID 87424756) has the molecular formula C25H33F2N3O2SSi and a molecular weight of 505.71 g/mol. Its IUPAC name is 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide.

Molecular Properties

Compound Name2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide
PubChem CID87424756
Molecular FormulaC25H33F2N3O2SSi
Molecular Weight505.71 g/mol
Exact Mass505.20
IUPAC Name2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(F)c2)C(N)=S)c1
InChIInChI=1S/C25H33F2N3O2SSi/c1-14(2)34(15(3)4,16(5)6)32-22-12-19(31-7)11-20(23(22)27)24(25(29)33)30-18-9-8-17(13-28)21(26)10-18/h8-12,14-16,24,30H,1-7H3,(H2,29,33)
InChIKeyBIXUARIYNPISPI-UHFFFAOYSA-N
XLogP6.84
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide?
The IUPAC name of 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide (CID 87424756) is 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide.
What is the SMILES notation for 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide?
The canonical SMILES for 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide is COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(F)c2)C(N)=S)c1.
What is the InChIKey of 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide?
The InChIKey is BIXUARIYNPISPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O2SSi/c1-14(2)34(15(3)4,16(5)6)32-22-12-19(31-7)11-20(23(22)27)24(25(29)33)30-18-9-8-17(13-28)21(26)10-18/h8-12,14-16,24,30H,1-7H3,(H2,29,33).
What are the key properties of 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide?
2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide has a molecular weight of 505.71 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide is sourced from PubChem (CID 87424756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).