tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate

C12H15Br2NO2S — CID 169468821

IUPACtert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Br)c(Br)s1
InChIInChI=1S/C12H15Br2NO2S/c1-12(2,3)17-11(16)15-6-4-5-8-7-9(13)10(14)18-8/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyFVDUWWZJQGGEKH-UHFFFAOYSA-N
MW397.13 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate (PubChem CID 169468821) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
PubChem CID169468821
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Nametert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Br)c(Br)s1
InChIInChI=1S/C12H15Br2NO2S/c1-12(2,3)17-11(16)15-6-4-5-8-7-9(13)10(14)18-8/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyFVDUWWZJQGGEKH-UHFFFAOYSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate
CID 67205495
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
tert-butyl N-[3-(2-methylpyrazol-3-yl)prop-2-enyl]carbamate
CID 169468518
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169468607
tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169468785
tert-butyl N-(3-bromoprop-2-enyl)carbamate
CID 173240519
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(3-methylthiophen-2-yl)prop-2-enyl]carbamate
CID 169466876
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate (CID 169468821) is tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cc(Br)c(Br)s1.
What is the InChIKey of tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate?
The InChIKey is FVDUWWZJQGGEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c1-12(2,3)17-11(16)15-6-4-5-8-7-9(13)10(14)18-8/h4-5,7H,6H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate has a molecular weight of 397.13 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).