tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate

C25H37ClFNO4SSi — CID 177165052

IUPACtert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1c(CO)sc(CO[Si](C)(C)C(C)(C)C)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C25H37ClFNO4SSi/c1-24(2,3)32-23(30)28(7)22-18(13-16-12-17(27)10-11-19(16)26)21(33-20(22)14-29)15-31-34(8,9)25(4,5)6/h10-12,29H,13-15H2,1-9H3
InChIKeyUPRJEHPZEJUTRS-UHFFFAOYSA-N
MW530.18 g/mol
LogP7.52
Rot. Bonds7

About tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate

tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate (PubChem CID 177165052) has the molecular formula C25H37ClFNO4SSi and a molecular weight of 530.18 g/mol. Its IUPAC name is tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate
PubChem CID177165052
Molecular FormulaC25H37ClFNO4SSi
Molecular Weight530.18 g/mol
Exact Mass529.19
IUPAC Nametert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1c(CO)sc(CO[Si](C)(C)C(C)(C)C)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C25H37ClFNO4SSi/c1-24(2,3)32-23(30)28(7)22-18(13-16-12-17(27)10-11-19(16)26)21(33-20(22)14-29)15-31-34(8,9)25(4,5)6/h10-12,29H,13-15H2,1-9H3
InChIKeyUPRJEHPZEJUTRS-UHFFFAOYSA-N
XLogP7.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.18
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate (CID 177165052) is tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1c(CO)sc(CO[Si](C)(C)C(C)(C)C)c1Cc1cc(F)ccc1Cl.
What is the InChIKey of tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate?
The InChIKey is UPRJEHPZEJUTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClFNO4SSi/c1-24(2,3)32-23(30)28(7)22-18(13-16-12-17(27)10-11-19(16)26)21(33-20(22)14-29)15-31-34(8,9)25(4,5)6/h10-12,29H,13-15H2,1-9H3.
What are the key properties of tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate?
tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate has a molecular weight of 530.18 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-2-(hydroxymethyl)thiophen-3-yl]-N-methylcarbamate is sourced from PubChem (CID 177165052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).