tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

C17H20BrF2N3O3S — CID 166044418

IUPACtert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1ccn(Cc2ccc(Br)s2)c1=O)=C(F)F
InChIInChI=1S/C17H20BrF2N3O3S/c1-17(2,3)26-15(24)21-8-11(14(19)20)9-22-6-7-23(16(22)25)10-12-4-5-13(18)27-12/h4-7H,8-10H2,1-3H3,(H,21,24)
InChIKeyUMNSATPQXMMGNR-UHFFFAOYSA-N
MW464.33 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (PubChem CID 166044418) has the molecular formula C17H20BrF2N3O3S and a molecular weight of 464.33 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
PubChem CID166044418
Molecular FormulaC17H20BrF2N3O3S
Molecular Weight464.33 g/mol
Exact Mass463.04
IUPAC Nametert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1ccn(Cc2ccc(Br)s2)c1=O)=C(F)F
InChIInChI=1S/C17H20BrF2N3O3S/c1-17(2,3)26-15(24)21-8-11(14(19)20)9-22-6-7-23(16(22)25)10-12-4-5-13(18)27-12/h4-7H,8-10H2,1-3H3,(H,21,24)
InChIKeyUMNSATPQXMMGNR-UHFFFAOYSA-N
XLogP4.20
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (CID 166044418) is tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(Cn1ccn(Cc2ccc(Br)s2)c1=O)=C(F)F.
What is the InChIKey of tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The InChIKey is UMNSATPQXMMGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF2N3O3S/c1-17(2,3)26-15(24)21-8-11(14(19)20)9-22-6-7-23(16(22)25)10-12-4-5-13(18)27-12/h4-7H,8-10H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate has a molecular weight of 464.33 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[(5-bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is sourced from PubChem (CID 166044418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).