methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

C26H37ClFNO5SSi — CID 177164952

IUPACmethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(CO[Si](C)(C)C(C)(C)C)c(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H37ClFNO5SSi/c1-25(2,3)34-24(31)29(7)21-18(14-16-13-17(28)11-12-19(16)27)20(35-22(21)23(30)32-8)15-33-36(9,10)26(4,5)6/h11-13H,14-15H2,1-10H3
InChIKeyGHFOMWHMKZDQIV-UHFFFAOYSA-N
MW558.19 g/mol
LogP7.81
Rot. Bonds7

About methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (PubChem CID 177164952) has the molecular formula C26H37ClFNO5SSi and a molecular weight of 558.19 g/mol. Its IUPAC name is methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
PubChem CID177164952
Molecular FormulaC26H37ClFNO5SSi
Molecular Weight558.19 g/mol
Exact Mass557.18
IUPAC Namemethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(CO[Si](C)(C)C(C)(C)C)c(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H37ClFNO5SSi/c1-25(2,3)34-24(31)29(7)21-18(14-16-13-17(28)11-12-19(16)27)20(35-22(21)23(30)32-8)15-33-36(9,10)26(4,5)6/h11-13H,14-15H2,1-10H3
InChIKeyGHFOMWHMKZDQIV-UHFFFAOYSA-N
XLogP7.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.19
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate 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 methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (CID 177164952) is methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(CO[Si](C)(C)C(C)(C)C)c(Cc2cc(F)ccc2Cl)c1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is GHFOMWHMKZDQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClFNO5SSi/c1-25(2,3)34-24(31)29(7)21-18(14-16-13-17(28)11-12-19(16)27)20(35-22(21)23(30)32-8)15-33-36(9,10)26(4,5)6/h11-13H,14-15H2,1-10H3.
What are the key properties of methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 558.19 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 177164952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).