2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane

C18H26N2O2S — CID 168962156

IUPAC2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane
SMILESCC.COCC1O[C@@H](n2ccc3cc(C)ccc3c2=S)C[C@H]1N
InChIInChI=1S/C16H20N2O2S.C2H6/c1-10-3-4-12-11(7-10)5-6-18(16(12)21)15-8-13(17)14(20-15)9-19-2;1-2/h3-7,13-15H,8-9,17H2,1-2H3;1-2H3/t13-,14?,15-;/m1./s1
InChIKeyWZCVDDCGTURJNI-LILTVWHLSA-N
MW334.49 g/mol
LogP3.97
Rot. Bonds3

About 2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane

2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane (PubChem CID 168962156) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane.

Molecular Properties

Compound Name2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane
PubChem CID168962156
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane
SMILESCC.COCC1O[C@@H](n2ccc3cc(C)ccc3c2=S)C[C@H]1N
InChIInChI=1S/C16H20N2O2S.C2H6/c1-10-3-4-12-11(7-10)5-6-18(16(12)21)15-8-13(17)14(20-15)9-19-2;1-2/h3-7,13-15H,8-9,17H2,1-2H3;1-2H3/t13-,14?,15-;/m1./s1
InChIKeyWZCVDDCGTURJNI-LILTVWHLSA-N
XLogP3.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
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-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane?
The IUPAC name of 2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane (CID 168962156) is 2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane.
What is the SMILES notation for 2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane?
The canonical SMILES for 2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane is CC.COCC1O[C@@H](n2ccc3cc(C)ccc3c2=S)C[C@H]1N.
What is the InChIKey of 2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane?
The InChIKey is WZCVDDCGTURJNI-LILTVWHLSA-N. The full InChI is InChI=1S/C16H20N2O2S.C2H6/c1-10-3-4-12-11(7-10)5-6-18(16(12)21)15-8-13(17)14(20-15)9-19-2;1-2/h3-7,13-15H,8-9,17H2,1-2H3;1-2H3/t13-,14?,15-;/m1./s1.
What are the key properties of 2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane?
2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane has a molecular weight of 334.49 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane is sourced from PubChem (CID 168962156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).