tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate

C18H25FN2O2S — CID 172563109

IUPACtert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate
SMILESC#Cc1csc(C(C)N(CCNC(=O)OC(C)(C)C)C2CC2)c1F
InChIInChI=1S/C18H25FN2O2S/c1-6-13-11-24-16(15(13)19)12(2)21(14-7-8-14)10-9-20-17(22)23-18(3,4)5/h1,11-12,14H,7-10H2,2-5H3,(H,20,22)
InChIKeyBRTNXXVWHXHJDS-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate (PubChem CID 172563109) has the molecular formula C18H25FN2O2S and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate
PubChem CID172563109
Molecular FormulaC18H25FN2O2S
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Nametert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate
SMILESC#Cc1csc(C(C)N(CCNC(=O)OC(C)(C)C)C2CC2)c1F
InChIInChI=1S/C18H25FN2O2S/c1-6-13-11-24-16(15(13)19)12(2)21(14-7-8-14)10-9-20-17(22)23-18(3,4)5/h1,11-12,14H,7-10H2,2-5H3,(H,20,22)
InChIKeyBRTNXXVWHXHJDS-UHFFFAOYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 169245502
tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
CID 169245564
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
CID 169245578
tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate
CID 172563102
tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate
CID 172563112
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate
CID 172563122
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
CID 172563140
tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
CID 172563143
tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)cyclobutyl]-cyclopropylamino]ethyl]carbamate
CID 179064363
tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)cyclobutyl]-propylamino]ethyl]carbamate
CID 179064491
tert-butyl N-[2-[cyclopropyl-[1-(4-ethylthiophen-2-yl)ethyl]amino]ethyl]carbamate
CID 172563133
tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate
CID 102794758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate (CID 172563109) is tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate is C#Cc1csc(C(C)N(CCNC(=O)OC(C)(C)C)C2CC2)c1F.
What is the InChIKey of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate?
The InChIKey is BRTNXXVWHXHJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2S/c1-6-13-11-24-16(15(13)19)12(2)21(14-7-8-14)10-9-20-17(22)23-18(3,4)5/h1,11-12,14H,7-10H2,2-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate has a molecular weight of 352.48 g/mol, XLogP of 3.92, 6 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-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 172563109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).