tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol

C18H23BrN2O5S — CID 170729801

IUPACtert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol
SMILESCC(C)(C)OC(=O)N1C=C(Oc2c(Br)ccc3c2COC3=O)NCC1.CS
InChIInChI=1S/C17H19BrN2O5.CH4S/c1-17(2,3)25-16(22)20-7-6-19-13(8-20)24-14-11-9-23-15(21)10(11)4-5-12(14)18;1-2/h4-5,8,19H,6-7,9H2,1-3H3;2H,1H3
InChIKeyZLDBBLBQHMBCSU-UHFFFAOYSA-N
MW459.36 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol

tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol (PubChem CID 170729801) has the molecular formula C18H23BrN2O5S and a molecular weight of 459.36 g/mol. Its IUPAC name is tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol.

Molecular Properties

Compound Nametert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol
PubChem CID170729801
Molecular FormulaC18H23BrN2O5S
Molecular Weight459.36 g/mol
Exact Mass458.05
IUPAC Nametert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol
SMILESCC(C)(C)OC(=O)N1C=C(Oc2c(Br)ccc3c2COC3=O)NCC1.CS
InChIInChI=1S/C17H19BrN2O5.CH4S/c1-17(2,3)25-16(22)20-7-6-19-13(8-20)24-14-11-9-23-15(21)10(11)4-5-12(14)18;1-2/h4-5,8,19H,6-7,9H2,1-3H3;2H,1H3
InChIKeyZLDBBLBQHMBCSU-UHFFFAOYSA-N
XLogP3.68
TPSA77.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate
CID 170728996
5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one
CID 158192165
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
CID 67517999
tert-butyl 7-oxospiro[2,9-dihydrofuro[3,4-f][1,4]benzodioxine-3,4'-piperidine]-1'-carboxylate;ethane
CID 170729282
tert-butyl (3S,9aR)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273537
tert-butyl (3S)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71271892
tert-butyl 3-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 144537834
tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate
CID 130439284
tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate
CID 162407259
tert-butyl 8-amino-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;methanethiol
CID 145330781
tert-butyl 3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 130449380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol?
The IUPAC name of tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol (CID 170729801) is tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol.
What is the SMILES notation for tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol?
The canonical SMILES for tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol is CC(C)(C)OC(=O)N1C=C(Oc2c(Br)ccc3c2COC3=O)NCC1.CS.
What is the InChIKey of tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol?
The InChIKey is ZLDBBLBQHMBCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5.CH4S/c1-17(2,3)25-16(22)20-7-6-19-13(8-20)24-14-11-9-23-15(21)10(11)4-5-12(14)18;1-2/h4-5,8,19H,6-7,9H2,1-3H3;2H,1H3.
What are the key properties of tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol?
tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol has a molecular weight of 459.36 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol is sourced from PubChem (CID 170729801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).