tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

C20H21BrF2N4O3S — CID 154597417

IUPACtert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1ncn(Cc2cc3ccc(Br)cc3s2)c1=O)=C(F)F
InChIInChI=1S/C20H21BrF2N4O3S/c1-20(2,3)30-18(28)24-8-13(17(22)23)9-27-19(29)26(11-25-27)10-15-6-12-4-5-14(21)7-16(12)31-15/h4-7,11H,8-10H2,1-3H3,(H,24,28)
InChIKeyGKQDYXDDWQMECA-UHFFFAOYSA-N
MW515.38 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (PubChem CID 154597417) has the molecular formula C20H21BrF2N4O3S and a molecular weight of 515.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
PubChem CID154597417
Molecular FormulaC20H21BrF2N4O3S
Molecular Weight515.38 g/mol
Exact Mass514.05
IUPAC Nametert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1ncn(Cc2cc3ccc(Br)cc3s2)c1=O)=C(F)F
InChIInChI=1S/C20H21BrF2N4O3S/c1-20(2,3)30-18(28)24-8-13(17(22)23)9-27-19(29)26(11-25-27)10-15-6-12-4-5-14(21)7-16(12)31-15/h4-7,11H,8-10H2,1-3H3,(H,24,28)
InChIKeyGKQDYXDDWQMECA-UHFFFAOYSA-N
XLogP4.75
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 154597421
tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044431
tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044441
tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044453
[(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139511034
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924
tert-butyl N-[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406467
tert-butyl N-[(Z)-2-[[4-(4-bromo-2,6-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437928
tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153444128
tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 175477937
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (CID 154597417) is tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(Cn1ncn(Cc2cc3ccc(Br)cc3s2)c1=O)=C(F)F.
What is the InChIKey of tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The InChIKey is GKQDYXDDWQMECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF2N4O3S/c1-20(2,3)30-18(28)24-8-13(17(22)23)9-27-19(29)26(11-25-27)10-15-6-12-4-5-14(21)7-16(12)31-15/h4-7,11H,8-10H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate has a molecular weight of 515.38 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is sourced from PubChem (CID 154597417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).