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

C13H14BrNO4S2 — CID 140564953

IUPACtert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(C=S(=O)=O)c1ccc(C#CCBr)s1
InChIInChI=1S/C13H14BrNO4S2/c1-13(2,3)19-12(16)15(9-21(17)18)11-7-6-10(20-11)5-4-8-14/h6-7,9H,8H2,1-3H3
InChIKeyDZASVYBDWOUVJY-UHFFFAOYSA-N
MW392.30 g/mol
LogP2.87
Rot. Bonds2

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

tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate (PubChem CID 140564953) has the molecular formula C13H14BrNO4S2 and a molecular weight of 392.30 g/mol. Its IUPAC name is tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate
PubChem CID140564953
Molecular FormulaC13H14BrNO4S2
Molecular Weight392.30 g/mol
Exact Mass390.95
IUPAC Nametert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(C=S(=O)=O)c1ccc(C#CCBr)s1
InChIInChI=1S/C13H14BrNO4S2/c1-13(2,3)19-12(16)15(9-21(17)18)11-7-6-10(20-11)5-4-8-14/h6-7,9H,8H2,1-3H3
InChIKeyDZASVYBDWOUVJY-UHFFFAOYSA-N
XLogP2.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate?
The IUPAC name of tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate (CID 140564953) is tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate is CC(C)(C)OC(=O)N(C=S(=O)=O)c1ccc(C#CCBr)s1.
What is the InChIKey of tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate?
The InChIKey is DZASVYBDWOUVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S2/c1-13(2,3)19-12(16)15(9-21(17)18)11-7-6-10(20-11)5-4-8-14/h6-7,9H,8H2,1-3H3.
What are the key properties of tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate?
tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate has a molecular weight of 392.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-bromoprop-1-ynyl)thiophen-2-yl]-N-(sulfonylmethyl)carbamate is sourced from PubChem (CID 140564953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).