2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate

C24H31FN4O4SSi — CID 59511857

IUPAC2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
SMILESCOc1cc(OC)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OCC[Si](C)(C)C)c2)C(N)=S)c1
InChIInChI=1S/C24H31FN4O4SSi/c1-31-18-11-19(21(25)20(12-18)32-2)22(23(27)34)29-17-7-6-15(13-26)16(10-17)14-28-24(30)33-8-9-35(3,4)5/h6-7,10-12,22,29H,8-9,14H2,1-5H3,(H2,27,34)(H,28,30)
InChIKeyJEZHFONLIXNXHS-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.72
Rot. Bonds11

About 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate

2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate (PubChem CID 59511857) has the molecular formula C24H31FN4O4SSi and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
PubChem CID59511857
Molecular FormulaC24H31FN4O4SSi
Molecular Weight518.69 g/mol
Exact Mass518.18
IUPAC Name2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
SMILESCOc1cc(OC)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OCC[Si](C)(C)C)c2)C(N)=S)c1
InChIInChI=1S/C24H31FN4O4SSi/c1-31-18-11-19(21(25)20(12-18)32-2)22(23(27)34)29-17-7-6-15(13-26)16(10-17)14-28-24(30)33-8-9-35(3,4)5/h6-7,10-12,22,29H,8-9,14H2,1-5H3,(H2,27,34)(H,28,30)
InChIKeyJEZHFONLIXNXHS-UHFFFAOYSA-N
XLogP4.72
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate
CID 25232419
methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511833
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
2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate
CID 59511840
tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
CID 59511847
tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
CID 59511854
2-(4-Cyanophenylamino)-2-(2-fluoro-5-methoxy-3-triisopropylsilanyloxyphenyl)thioacetamide
CID 59517061
2-(4-Cyanophenylamino)-2-(2-fluoro-3,5-dimethoxyphenyl)thioacetamide
CID 59517201
4-{[Cyano-(2-fluoro-5-methoxy-3-triisopropylsilanyloxyphenyl)methyl]amino}benzonitrile
CID 67504429
4-{[Cyano-(2-fluoro-5-methoxy-3-triisopropylsilanyloxyphenyl)methyl]amino}-2-fluorobenzonitrile
CID 67505491
methyl 2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 72311192
2-(4-Cyano-3-fluoroanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide
CID 87424756

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate (CID 59511857) is 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate is COc1cc(OC)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OCC[Si](C)(C)C)c2)C(N)=S)c1.
What is the InChIKey of 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?
The InChIKey is JEZHFONLIXNXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4SSi/c1-31-18-11-19(21(25)20(12-18)32-2)22(23(27)34)29-17-7-6-15(13-26)16(10-17)14-28-24(30)33-8-9-35(3,4)5/h6-7,10-12,22,29H,8-9,14H2,1-5H3,(H2,27,34)(H,28,30).
What are the key properties of 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?
2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate has a molecular weight of 518.69 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[[5-[[2-amino-1-(2-fluoro-3,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate is sourced from PubChem (CID 59511857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).