6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one

C18H17NO5S — CID 155017453

IUPAC6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccccc3S(C)=O)nc2cc1OC
InChIInChI=1S/C18H17NO5S/c1-4-23-15-9-12-13(10-14(15)22-2)19-17(24-18(12)20)11-7-5-6-8-16(11)25(3)21/h5-10H,4H2,1-3H3
InChIKeyXHOXRJWEXIYZGI-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.00
Rot. Bonds5

About 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one

6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one (PubChem CID 155017453) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one
PubChem CID155017453
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccccc3S(C)=O)nc2cc1OC
InChIInChI=1S/C18H17NO5S/c1-4-23-15-9-12-13(10-14(15)22-2)19-17(24-18(12)20)11-7-5-6-8-16(11)25(3)21/h5-10H,4H2,1-3H3
InChIKeyXHOXRJWEXIYZGI-UHFFFAOYSA-N
XLogP3.00
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one (CID 155017453) is 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one is CCOc1cc2c(=O)oc(-c3ccccc3S(C)=O)nc2cc1OC.
What is the InChIKey of 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one?
The InChIKey is XHOXRJWEXIYZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-4-23-15-9-12-13(10-14(15)22-2)19-17(24-18(12)20)11-7-5-6-8-16(11)25(3)21/h5-10H,4H2,1-3H3.
What are the key properties of 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one?
6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one has a molecular weight of 359.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 155017453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).