4-(2,5-dimethylthiophen-3-yl)chromen-2-one

C15H12O2S — CID 58882738

IUPAC4-(2,5-dimethylthiophen-3-yl)chromen-2-one
SMILESCc1cc(-c2cc(=O)oc3ccccc23)c(C)s1
InChIInChI=1S/C15H12O2S/c1-9-7-12(10(2)18-9)13-8-15(16)17-14-6-4-3-5-11(13)14/h3-8H,1-2H3
InChIKeyDGFSTRPBCFBBRW-UHFFFAOYSA-N
MW256.33 g/mol
LogP4.14
Rot. Bonds1

About 4-(2,5-dimethylthiophen-3-yl)chromen-2-one

4-(2,5-dimethylthiophen-3-yl)chromen-2-one (PubChem CID 58882738) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)chromen-2-one.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)chromen-2-one
PubChem CID58882738
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name4-(2,5-dimethylthiophen-3-yl)chromen-2-one
SMILESCc1cc(-c2cc(=O)oc3ccccc23)c(C)s1
InChIInChI=1S/C15H12O2S/c1-9-7-12(10(2)18-9)13-8-15(16)17-14-6-4-3-5-11(13)14/h3-8H,1-2H3
InChIKeyDGFSTRPBCFBBRW-UHFFFAOYSA-N
XLogP4.14
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)chromen-2-one?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)chromen-2-one (CID 58882738) is 4-(2,5-dimethylthiophen-3-yl)chromen-2-one.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)chromen-2-one?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)chromen-2-one is Cc1cc(-c2cc(=O)oc3ccccc23)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)chromen-2-one?
The InChIKey is DGFSTRPBCFBBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-9-7-12(10(2)18-9)13-8-15(16)17-14-6-4-3-5-11(13)14/h3-8H,1-2H3.
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)chromen-2-one?
4-(2,5-dimethylthiophen-3-yl)chromen-2-one has a molecular weight of 256.33 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)chromen-2-one is sourced from PubChem (CID 58882738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).