benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate

C15H14BrNO2S — CID 169472998

IUPACbenzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cscc1Br)OCc1ccccc1
InChIInChI=1S/C15H14BrNO2S/c16-14-11-20-10-13(14)7-4-8-17-15(18)19-9-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,17,18)
InChIKeyHOUYQXJSIGINRN-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.45
Rot. Bonds5

About benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate

benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate (PubChem CID 169472998) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate
PubChem CID169472998
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Namebenzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cscc1Br)OCc1ccccc1
InChIInChI=1S/C15H14BrNO2S/c16-14-11-20-10-13(14)7-4-8-17-15(18)19-9-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,17,18)
InChIKeyHOUYQXJSIGINRN-UHFFFAOYSA-N
XLogP4.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-(2-sulfamoylphenyl)prop-2-enyl]carbamate
CID 169472018
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204
benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169472900
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169471640
benzyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 146295191

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate (CID 169472998) is benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate is O=C(NCC=Cc1cscc1Br)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate?
The InChIKey is HOUYQXJSIGINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-14-11-20-10-13(14)7-4-8-17-15(18)19-9-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,17,18).
What are the key properties of benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate?
benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate has a molecular weight of 352.25 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).