tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate

C13H15NO5S2 — CID 140564951

IUPACtert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(C=S(=O)=O)c1ccc(C#CCO)s1
InChIInChI=1S/C13H15NO5S2/c1-13(2,3)19-12(16)14(9-21(17)18)11-7-6-10(20-11)5-4-8-15/h6-7,9,15H,8H2,1-3H3
InChIKeyZJSDOLVZYJSQBX-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.47
Rot. Bonds2

About tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate

tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate (PubChem CID 140564951) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate
PubChem CID140564951
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Nametert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(C=S(=O)=O)c1ccc(C#CCO)s1
InChIInChI=1S/C13H15NO5S2/c1-13(2,3)19-12(16)14(9-21(17)18)11-7-6-10(20-11)5-4-8-15/h6-7,9,15H,8H2,1-3H3
InChIKeyZJSDOLVZYJSQBX-UHFFFAOYSA-N
XLogP1.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate?
The IUPAC name of tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate (CID 140564951) is tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate is CC(C)(C)OC(=O)N(C=S(=O)=O)c1ccc(C#CCO)s1.
What is the InChIKey of tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate?
The InChIKey is ZJSDOLVZYJSQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-13(2,3)19-12(16)14(9-21(17)18)11-7-6-10(20-11)5-4-8-15/h6-7,9,15H,8H2,1-3H3.
What are the key properties of tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate?
tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate has a molecular weight of 329.40 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate is sourced from PubChem (CID 140564951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).