tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate

C31H45FN4O4SSi — CID 59511837

About tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate

tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate (PubChem CID 59511837) has the molecular formula C31H45FN4O4SSi and a molecular weight of 616.88 g/mol. Its IUPAC name is tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
• PubChem CID: 59511837
• Molecular Formula: C31H45FN4O4SSi
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.29
• IUPAC Name: tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
• SMILES: COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)C(N)=S)c1
• InChI: InChI=1S/C31H45FN4O4SSi/c1-18(2)42(19(3)4,20(5)6)40-26-15-24(38-10)14-25(27(26)32)28(29(34)41)36-23-12-11-21(16-33)22(13-23)17-35-30(37)39-31(7,8)9/h11-15,18-20,28,36H,17H2,1-10H3,(H2,34,41)(H,35,37)
• InChIKey: FNLQTZSDEUJYKY-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate (CID 59511837) is tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate is COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)C(N)=S)c1.

What is the InChIKey of tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?

The InChIKey is FNLQTZSDEUJYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN4O4SSi/c1-18(2)42(19(3)4,20(5)6)40-26-15-24(38-10)14-25(27(26)32)28(29(34)41)36-23-12-11-21(16-33)22(13-23)17-35-30(37)39-31(7,8)9/h11-15,18-20,28,36H,17H2,1-10H3,(H2,34,41)(H,35,37).

What are the key properties of tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?

tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate has a molecular weight of 616.88 g/mol, XLogP of 7.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate is sourced from PubChem (CID 59511837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).