tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate

C23H27FN4O4S — CID 59511847

IUPACtert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
SMILESCOc1cc(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)C(N)=S)cc1OC
InChIInChI=1S/C23H27FN4O4S/c1-23(2,3)32-22(29)27-12-14-8-15(7-6-13(14)11-25)28-20(21(26)33)16-9-18(30-4)19(31-5)10-17(16)24/h6-10,20,28H,12H2,1-5H3,(H2,26,33)(H,27,29)
InChIKeyVXGFMSAIEHTWOC-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.18
Rot. Bonds8

About tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate

tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate (PubChem CID 59511847) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
PubChem CID59511847
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Nametert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
SMILESCOc1cc(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)C(N)=S)cc1OC
InChIInChI=1S/C23H27FN4O4S/c1-23(2,3)32-22(29)27-12-14-8-15(7-6-13(14)11-25)28-20(21(26)33)16-9-18(30-4)19(31-5)10-17(16)24/h6-10,20,28H,12H2,1-5H3,(H2,26,33)(H,27,29)
InChIKeyVXGFMSAIEHTWOC-UHFFFAOYSA-N
XLogP4.18
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate (CID 59511847) is tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate is COc1cc(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)C(N)=S)cc1OC.
What is the InChIKey of tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?
The InChIKey is VXGFMSAIEHTWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-23(2,3)32-22(29)27-12-14-8-15(7-6-13(14)11-25)28-20(21(26)33)16-9-18(30-4)19(31-5)10-17(16)24/h6-10,20,28H,12H2,1-5H3,(H2,26,33)(H,27,29).
What are the key properties of tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?
tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate has a molecular weight of 474.56 g/mol, XLogP of 4.18, 8 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-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate is sourced from PubChem (CID 59511847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).