tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate

C17H25NO2S — CID 58124916

IUPACtert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate
SMILESCN(C(=O)OC(C)(C)C)C(C)(C)CCC#Cc1cccs1
InChIInChI=1S/C17H25NO2S/c1-16(2,3)20-15(19)18(6)17(4,5)12-8-7-10-14-11-9-13-21-14/h9,11,13H,8,12H2,1-6H3
InChIKeyKZTHZNSAQGJJEK-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate

tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate (PubChem CID 58124916) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate
PubChem CID58124916
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nametert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate
SMILESCN(C(=O)OC(C)(C)C)C(C)(C)CCC#Cc1cccs1
InChIInChI=1S/C17H25NO2S/c1-16(2,3)20-15(19)18(6)17(4,5)12-8-7-10-14-11-9-13-21-14/h9,11,13H,8,12H2,1-6H3
InChIKeyKZTHZNSAQGJJEK-UHFFFAOYSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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 3-(5-methylthiophen-2-yl)sulfanylazetidine-1-carboxylate
CID 135044732
tert-butyl (2R)-2-ethenyl-2-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylate
CID 162398881
1-Azetidinecarboxylic acid, 3-(2-thienyl)-, 1,1-dimethylethyl ester
CID 165350176
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 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
CID 54504948
tert-butyl 4-(2-methylthiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58293799
prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate
CID 118312489
tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate
CID 123381581
Methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid
CID 123569104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate (CID 58124916) is tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate is CN(C(=O)OC(C)(C)C)C(C)(C)CCC#Cc1cccs1.
What is the InChIKey of tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate?
The InChIKey is KZTHZNSAQGJJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-16(2,3)20-15(19)18(6)17(4,5)12-8-7-10-14-11-9-13-21-14/h9,11,13H,8,12H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate?
tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate has a molecular weight of 307.46 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamate is sourced from PubChem (CID 58124916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).