6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one

C19H19NO4S — CID 8024348

IUPAC6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1cc2nc(-c3ccccc3SC)oc(=O)c2cc1OCC
InChIInChI=1S/C19H19NO4S/c1-4-22-15-10-13-14(11-16(15)23-5-2)20-18(24-19(13)21)12-8-6-7-9-17(12)25-3/h6-11H,4-5H2,1-3H3
InChIKeyIDZDMIRSVXDDIG-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.37
Rot. Bonds6

About 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one

6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one (PubChem CID 8024348) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one
PubChem CID8024348
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1cc2nc(-c3ccccc3SC)oc(=O)c2cc1OCC
InChIInChI=1S/C19H19NO4S/c1-4-22-15-10-13-14(11-16(15)23-5-2)20-18(24-19(13)21)12-8-6-7-9-17(12)25-3/h6-11H,4-5H2,1-3H3
InChIKeyIDZDMIRSVXDDIG-UHFFFAOYSA-N
XLogP4.37
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one (CID 8024348) is 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one is CCOc1cc2nc(-c3ccccc3SC)oc(=O)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one?
The InChIKey is IDZDMIRSVXDDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-4-22-15-10-13-14(11-16(15)23-5-2)20-18(24-19(13)21)12-8-6-7-9-17(12)25-3/h6-11H,4-5H2,1-3H3.
What are the key properties of 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one?
6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one has a molecular weight of 357.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 8024348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).