7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one

C14H11F3O2S — CID 2918874

IUPAC7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
SMILESCc1cc(C)c2c3c(c(=O)oc2c1)SC(C(F)(F)F)C3
InChIInChI=1S/C14H11F3O2S/c1-6-3-7(2)11-8-5-10(14(15,16)17)20-12(8)13(18)19-9(11)4-6/h3-4,10H,5H2,1-2H3
InChIKeySCHFSYRLAPIKTN-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.99
Rot. Bonds

About 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one

7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one (PubChem CID 2918874) has the molecular formula C14H11F3O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one.

Molecular Properties

Compound Name7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
PubChem CID2918874
Molecular FormulaC14H11F3O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Name7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
SMILESCc1cc(C)c2c3c(c(=O)oc2c1)SC(C(F)(F)F)C3
InChIInChI=1S/C14H11F3O2S/c1-6-3-7(2)11-8-5-10(14(15,16)17)20-12(8)13(18)19-9(11)4-6/h3-4,10H,5H2,1-2H3
InChIKeySCHFSYRLAPIKTN-UHFFFAOYSA-N
XLogP3.99
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.99
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 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The IUPAC name of 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one (CID 2918874) is 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one.
What is the SMILES notation for 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The canonical SMILES for 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one is Cc1cc(C)c2c3c(c(=O)oc2c1)SC(C(F)(F)F)C3.
What is the InChIKey of 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
The InChIKey is SCHFSYRLAPIKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O2S/c1-6-3-7(2)11-8-5-10(14(15,16)17)20-12(8)13(18)19-9(11)4-6/h3-4,10H,5H2,1-2H3.
What are the key properties of 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one?
7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one has a molecular weight of 300.30 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-2-(trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one is sourced from PubChem (CID 2918874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).