tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate

C30H40FN7O4SSi — CID 153444133

IUPACtert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc(-c4ncn(COCC[Si](C)(C)C)n4)cc3)s2)c1=O
InChIInChI=1S/C30H40FN7O4SSi/c1-30(2,3)42-28(39)32-16-22(15-31)17-38-29(40)36(20-34-38)18-25-11-12-26(43-25)23-7-9-24(10-8-23)27-33-19-37(35-27)21-41-13-14-44(4,5)6/h7-12,15,19-20H,13-14,16-18,21H2,1-6H3,(H,32,39)/b22-15-
InChIKeyBRFNIGHMWRIXCH-JCMHNJIXSA-N
MW641.85 g/mol
LogP5.77
Rot. Bonds13

About tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate

tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate (PubChem CID 153444133) has the molecular formula C30H40FN7O4SSi and a molecular weight of 641.85 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate
PubChem CID153444133
Molecular FormulaC30H40FN7O4SSi
Molecular Weight641.85 g/mol
Exact Mass641.26
IUPAC Nametert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc(-c4ncn(COCC[Si](C)(C)C)n4)cc3)s2)c1=O
InChIInChI=1S/C30H40FN7O4SSi/c1-30(2,3)42-28(39)32-16-22(15-31)17-38-29(40)36(20-34-38)18-25-11-12-26(43-25)23-7-9-24(10-8-23)27-33-19-37(35-27)21-41-13-14-44(4,5)6/h7-12,15,19-20H,13-14,16-18,21H2,1-6H3,(H,32,39)/b22-15-
InChIKeyBRFNIGHMWRIXCH-JCMHNJIXSA-N
XLogP5.77
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.85
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate (CID 153444133) is tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C/F)Cn1ncn(Cc2ccc(-c3ccc(-c4ncn(COCC[Si](C)(C)C)n4)cc3)s2)c1=O.
What is the InChIKey of tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate?
The InChIKey is BRFNIGHMWRIXCH-JCMHNJIXSA-N. The full InChI is InChI=1S/C30H40FN7O4SSi/c1-30(2,3)42-28(39)32-16-22(15-31)17-38-29(40)36(20-34-38)18-25-11-12-26(43-25)23-7-9-24(10-8-23)27-33-19-37(35-27)21-41-13-14-44(4,5)6/h7-12,15,19-20H,13-14,16-18,21H2,1-6H3,(H,32,39)/b22-15-.
What are the key properties of tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate?
tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate has a molecular weight of 641.85 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 153444133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).