2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one

C17H18O3S — CID 63774174

IUPAC2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCCc3cccs3)cc2O1
InChIInChI=1S/C17H18O3S/c1-17(2)11-15(18)14-6-5-12(10-16(14)20-17)19-8-7-13-4-3-9-21-13/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyZTRIZYCARSUGTF-UHFFFAOYSA-N
MW302.39 g/mol
LogP4.11
Rot. Bonds4

About 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one

2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one (PubChem CID 63774174) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one
PubChem CID63774174
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCCc3cccs3)cc2O1
InChIInChI=1S/C17H18O3S/c1-17(2)11-15(18)14-6-5-12(10-16(14)20-17)19-8-7-13-4-3-9-21-13/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyZTRIZYCARSUGTF-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one (CID 63774174) is 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one is CC1(C)CC(=O)c2ccc(OCCc3cccs3)cc2O1.
What is the InChIKey of 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one?
The InChIKey is ZTRIZYCARSUGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-17(2)11-15(18)14-6-5-12(10-16(14)20-17)19-8-7-13-4-3-9-21-13/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one?
2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one has a molecular weight of 302.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one is sourced from PubChem (CID 63774174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).