[4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium

C23H28N3O4S2+ — CID 154688318

IUPAC[4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium
SMILESCC(C)(C)OC(=O)NCC(c1ccc(CO[SH2+])cc1)S(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C23H27N3O4S2/c1-23(2,3)30-22(27)25-14-21(17-6-4-16(5-7-17)15-29-31)32(28)26-20-9-8-19-13-24-11-10-18(19)12-20/h4-13,21,26,31H,14-15H2,1-3H3,(H,25,27)/p+1
InChIKeyYBIBYJHKOHJGAS-UHFFFAOYSA-O
MW474.63 g/mol
LogP4.02
Rot. Bonds8

About [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium

[4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium (PubChem CID 154688318) has the molecular formula C23H28N3O4S2+ and a molecular weight of 474.63 g/mol. Its IUPAC name is [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium.

Molecular Properties

Compound Name[4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium
PubChem CID154688318
Molecular FormulaC23H28N3O4S2+
Molecular Weight474.63 g/mol
Exact Mass474.15
IUPAC Name[4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium
SMILESCC(C)(C)OC(=O)NCC(c1ccc(CO[SH2+])cc1)S(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C23H27N3O4S2/c1-23(2,3)30-22(27)25-14-21(17-6-4-16(5-7-17)15-29-31)32(28)26-20-9-8-19-13-24-11-10-18(19)12-20/h4-13,21,26,31H,14-15H2,1-3H3,(H,25,27)/p+1
InChIKeyYBIBYJHKOHJGAS-UHFFFAOYSA-O
XLogP4.02
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium?
The IUPAC name of [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium (CID 154688318) is [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium.
What is the SMILES notation for [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium?
The canonical SMILES for [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium is CC(C)(C)OC(=O)NCC(c1ccc(CO[SH2+])cc1)S(=O)Nc1ccc2cnccc2c1.
What is the InChIKey of [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium?
The InChIKey is YBIBYJHKOHJGAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O4S2/c1-23(2,3)30-22(27)25-14-21(17-6-4-16(5-7-17)15-29-31)32(28)26-20-9-8-19-13-24-11-10-18(19)12-20/h4-13,21,26,31H,14-15H2,1-3H3,(H,25,27)/p+1.
What are the key properties of [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium?
[4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium has a molecular weight of 474.63 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium is sourced from PubChem (CID 154688318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).