[2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate

C20H20N2O2S — CID 174764091

IUPAC[2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1-n1ccc2cc(N(C)C)ccc2c1=S
InChIInChI=1S/C20H20N2O2S/c1-14(23)24-13-16-6-4-5-7-19(16)22-11-10-15-12-17(21(2)3)8-9-18(15)20(22)25/h4-12H,13H2,1-3H3
InChIKeyBHINKXRSLREUTO-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.49
Rot. Bonds4

About [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate

[2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate (PubChem CID 174764091) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate
PubChem CID174764091
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name[2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1-n1ccc2cc(N(C)C)ccc2c1=S
InChIInChI=1S/C20H20N2O2S/c1-14(23)24-13-16-6-4-5-7-19(16)22-11-10-15-12-17(21(2)3)8-9-18(15)20(22)25/h4-12H,13H2,1-3H3
InChIKeyBHINKXRSLREUTO-UHFFFAOYSA-N
XLogP4.49
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate?
The IUPAC name of [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate (CID 174764091) is [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate?
The canonical SMILES for [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate is CC(=O)OCc1ccccc1-n1ccc2cc(N(C)C)ccc2c1=S.
What is the InChIKey of [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate?
The InChIKey is BHINKXRSLREUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14(23)24-13-16-6-4-5-7-19(16)22-11-10-15-12-17(21(2)3)8-9-18(15)20(22)25/h4-12H,13H2,1-3H3.
What are the key properties of [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate?
[2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate has a molecular weight of 352.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 174764091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).