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

C18H17NO4S — CID 25400580

IUPAC6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccccc3SC)nc2cc1OC
InChIInChI=1S/C18H17NO4S/c1-4-22-15-9-12-13(10-14(15)21-2)19-17(23-18(12)20)11-7-5-6-8-16(11)24-3/h5-10H,4H2,1-3H3
InChIKeyJTQBMTFVGGUDPN-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.98
Rot. Bonds5

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

6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one (PubChem CID 25400580) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one
PubChem CID25400580
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccccc3SC)nc2cc1OC
InChIInChI=1S/C18H17NO4S/c1-4-22-15-9-12-13(10-14(15)21-2)19-17(23-18(12)20)11-7-5-6-8-16(11)24-3/h5-10H,4H2,1-3H3
InChIKeyJTQBMTFVGGUDPN-UHFFFAOYSA-N
XLogP3.98
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.98
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-methylsulfanylphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one (CID 25400580) is 6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one is CCOc1cc2c(=O)oc(-c3ccccc3SC)nc2cc1OC.
What is the InChIKey of 6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one?
The InChIKey is JTQBMTFVGGUDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-4-22-15-9-12-13(10-14(15)21-2)19-17(23-18(12)20)11-7-5-6-8-16(11)24-3/h5-10H,4H2,1-3H3.
What are the key properties of 6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one?
6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one has a molecular weight of 343.40 g/mol, XLogP of 3.98, 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-methylsulfanylphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 25400580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).