S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate

C17H14N2O2S — CID 750430

IUPACS-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate
SMILESCOc1ccc2nc(SC(=O)c3ccccc3)nc(C)c2c1
InChIInChI=1S/C17H14N2O2S/c1-11-14-10-13(21-2)8-9-15(14)19-17(18-11)22-16(20)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyCPBBNSZJGREQOL-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.88
Rot. Bonds3

About S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate

S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate (PubChem CID 750430) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate.

Molecular Properties

Compound NameS-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate
PubChem CID750430
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameS-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate
SMILESCOc1ccc2nc(SC(=O)c3ccccc3)nc(C)c2c1
InChIInChI=1S/C17H14N2O2S/c1-11-14-10-13(21-2)8-9-15(14)19-17(18-11)22-16(20)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyCPBBNSZJGREQOL-UHFFFAOYSA-N
XLogP3.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate?
The IUPAC name of S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate (CID 750430) is S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate.
What is the SMILES notation for S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate?
The canonical SMILES for S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate is COc1ccc2nc(SC(=O)c3ccccc3)nc(C)c2c1.
What is the InChIKey of S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate?
The InChIKey is CPBBNSZJGREQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11-14-10-13(21-2)8-9-15(14)19-17(18-11)22-16(20)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate?
S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate has a molecular weight of 310.38 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate is sourced from PubChem (CID 750430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).