3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol

C13H12N2O2S — CID 68677156

IUPAC3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol
SMILESCOc1cc2c(SC)ncnc2cc1C#CCO
InChIInChI=1S/C13H12N2O2S/c1-17-12-7-10-11(6-9(12)4-3-5-16)14-8-15-13(10)18-2/h6-8,16H,5H2,1-2H3
InChIKeyZXARIRPKJSKZJK-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.70
Rot. Bonds2

About 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol

3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol (PubChem CID 68677156) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol
PubChem CID68677156
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol
SMILESCOc1cc2c(SC)ncnc2cc1C#CCO
InChIInChI=1S/C13H12N2O2S/c1-17-12-7-10-11(6-9(12)4-3-5-16)14-8-15-13(10)18-2/h6-8,16H,5H2,1-2H3
InChIKeyZXARIRPKJSKZJK-UHFFFAOYSA-N
XLogP1.70
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine
CID 22649209
4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid
CID 163399387
4-chloro-6-methoxyquinazoline-7-carbonitrile
CID 118414574
4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol
CID 170457050
6,7-dimethoxy-4-phenylsulfanylquinazoline
CID 141248835
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
CID 61034335
6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
CID 162761768
6,7-dimethoxy-4-pyridin-2-ylsulfanylquinazoline
CID 2808855
3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706494
3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55108396

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol?
The IUPAC name of 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol (CID 68677156) is 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol is COc1cc2c(SC)ncnc2cc1C#CCO.
What is the InChIKey of 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol?
The InChIKey is ZXARIRPKJSKZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-17-12-7-10-11(6-9(12)4-3-5-16)14-8-15-13(10)18-2/h6-8,16H,5H2,1-2H3.
What are the key properties of 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol?
3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol has a molecular weight of 260.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol is sourced from PubChem (CID 68677156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).