tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate

C16H23NO2S — CID 123381581

IUPACtert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate
SMILESCCC(C)N(CC#Cc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2S/c1-6-13(2)17(15(18)19-16(3,4)5)11-7-9-14-10-8-12-20-14/h8,10,12-13H,6,11H2,1-5H3
InChIKeyZUGLERGFCNSJLZ-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate

tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate (PubChem CID 123381581) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate
PubChem CID123381581
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Nametert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate
SMILESCCC(C)N(CC#Cc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2S/c1-6-13(2)17(15(18)19-16(3,4)5)11-7-9-14-10-8-12-20-14/h8,10,12-13H,6,11H2,1-5H3
InChIKeyZUGLERGFCNSJLZ-UHFFFAOYSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(thiophen-2-yl)prop-2-yn-1-yl]carbamate
CID 11492408
tert-butyl N-methyl-N-(thiophen-2-ylmethyl)carbamate
CID 63790264
tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 10851287
Tert-butyl 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate
CID 135044732
2-[(2-Methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid
CID 139239132
tert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine-1-carboxylate
CID 17800040
1-Tert-butoxycarbonyl-4-(2-thienyl)ethynyl-1,2,3,6-tetrahydropyridine
CID 18942191
Tert-butyl 4-[3-(2-thienyl)propyl]-1-piperazinecarboxylate
CID 22393654
1,4-Bis(tert-butoxycarbonyl)-2-[3-(thien-2-yl)propyl]piperazine
CID 22710442
ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate
CID 22710547
Tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
CID 54504948
2-((2-(Tert-butoxycarbonyl(3-(thiophen-2-yl)prop-2-ynyl)amino)ethyl)(isopropyl)amino)-2-oxoacetic acid
CID 58124878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate (CID 123381581) is tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate is CCC(C)N(CC#Cc1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate?
The InChIKey is ZUGLERGFCNSJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-6-13(2)17(15(18)19-16(3,4)5)11-7-9-14-10-8-12-20-14/h8,10,12-13H,6,11H2,1-5H3.
What are the key properties of tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate?
tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate has a molecular weight of 293.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate is sourced from PubChem (CID 123381581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).