6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one

C15H13NO4S — CID 17390898

IUPAC6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(Cc3cccs3)oc(=O)c2cc1OC
InChIInChI=1S/C15H13NO4S/c1-18-12-7-10-11(8-13(12)19-2)16-14(20-15(10)17)6-9-4-3-5-21-9/h3-5,7-8H,6H2,1-2H3
InChIKeyFCFVYDSJEMLSOR-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.86
Rot. Bonds4

About 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one

6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one (PubChem CID 17390898) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one
PubChem CID17390898
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(Cc3cccs3)oc(=O)c2cc1OC
InChIInChI=1S/C15H13NO4S/c1-18-12-7-10-11(8-13(12)19-2)16-14(20-15(10)17)6-9-4-3-5-21-9/h3-5,7-8H,6H2,1-2H3
InChIKeyFCFVYDSJEMLSOR-UHFFFAOYSA-N
XLogP2.86
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one (CID 17390898) is 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one is COc1cc2nc(Cc3cccs3)oc(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one?
The InChIKey is FCFVYDSJEMLSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-18-12-7-10-11(8-13(12)19-2)16-14(20-15(10)17)6-9-4-3-5-21-9/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one?
6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one has a molecular weight of 303.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 17390898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).