tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate

C27H45FN2O2SSi — CID 172563112

IUPACtert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate
SMILESCC(c1scc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1F)N(CCNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C27H45FN2O2SSi/c1-18(2)34(19(3)4,20(5)6)16-13-22-17-33-25(24(22)28)21(7)30(23-11-12-23)15-14-29-26(31)32-27(8,9)10/h17-21,23H,11-12,14-15H2,1-10H3,(H,29,31)
InChIKeyZFZHWVUDSOPBHG-UHFFFAOYSA-N
MW508.82 g/mol
LogP7.51
Rot. Bonds9

About tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate (PubChem CID 172563112) has the molecular formula C27H45FN2O2SSi and a molecular weight of 508.82 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate
PubChem CID172563112
Molecular FormulaC27H45FN2O2SSi
Molecular Weight508.82 g/mol
Exact Mass508.30
IUPAC Nametert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate
SMILESCC(c1scc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1F)N(CCNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C27H45FN2O2SSi/c1-18(2)34(19(3)4,20(5)6)16-13-22-17-33-25(24(22)28)21(7)30(23-11-12-23)15-14-29-26(31)32-27(8,9)10/h17-21,23H,11-12,14-15H2,1-10H3,(H,29,31)
InChIKeyZFZHWVUDSOPBHG-UHFFFAOYSA-N
XLogP7.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate (CID 172563112) is tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate is CC(c1scc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1F)N(CCNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate?
The InChIKey is ZFZHWVUDSOPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45FN2O2SSi/c1-18(2)34(19(3)4,20(5)6)16-13-22-17-33-25(24(22)28)21(7)30(23-11-12-23)15-14-29-26(31)32-27(8,9)10/h17-21,23H,11-12,14-15H2,1-10H3,(H,29,31).
What are the key properties of tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate has a molecular weight of 508.82 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 172563112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).