5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one

C17H16O3S — CID 19751436

IUPAC5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one
SMILESCOc1cc(-c2ccc(C)s2)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C17H16O3S/c1-9-5-6-15(21-9)12-7-13(19-4)16-10(2)11(3)17(18)20-14(16)8-12/h5-8H,1-4H3
InChIKeyPFJISYQSHNHAID-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.46
Rot. Bonds2

About 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one

5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one (PubChem CID 19751436) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one.

Molecular Properties

Compound Name5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one
PubChem CID19751436
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one
SMILESCOc1cc(-c2ccc(C)s2)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C17H16O3S/c1-9-5-6-15(21-9)12-7-13(19-4)16-10(2)11(3)17(18)20-14(16)8-12/h5-8H,1-4H3
InChIKeyPFJISYQSHNHAID-UHFFFAOYSA-N
XLogP4.46
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one?
The IUPAC name of 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one (CID 19751436) is 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one.
What is the SMILES notation for 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one?
The canonical SMILES for 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one is COc1cc(-c2ccc(C)s2)cc2oc(=O)c(C)c(C)c12.
What is the InChIKey of 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one?
The InChIKey is PFJISYQSHNHAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-9-5-6-15(21-9)12-7-13(19-4)16-10(2)11(3)17(18)20-14(16)8-12/h5-8H,1-4H3.
What are the key properties of 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one?
5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one has a molecular weight of 300.38 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one is sourced from PubChem (CID 19751436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).