5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one

C18H17FO3S — CID 21262832

IUPAC5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one
SMILESCCC1=CC(C(O)(c2ccc(F)cc2)c2cc(C)cs2)C(=O)O1
InChIInChI=1S/C18H17FO3S/c1-3-14-9-15(17(20)22-14)18(21,16-8-11(2)10-23-16)12-4-6-13(19)7-5-12/h4-10,15,21H,3H2,1-2H3
InChIKeyIQJOFBZZVZSRPW-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.90
Rot. Bonds4

About 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one

5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one (PubChem CID 21262832) has the molecular formula C18H17FO3S and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one.

Molecular Properties

Compound Name5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one
PubChem CID21262832
Molecular FormulaC18H17FO3S
Molecular Weight332.40 g/mol
Exact Mass332.09
IUPAC Name5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one
SMILESCCC1=CC(C(O)(c2ccc(F)cc2)c2cc(C)cs2)C(=O)O1
InChIInChI=1S/C18H17FO3S/c1-3-14-9-15(17(20)22-14)18(21,16-8-11(2)10-23-16)12-4-6-13(19)7-5-12/h4-10,15,21H,3H2,1-2H3
InChIKeyIQJOFBZZVZSRPW-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one?
The IUPAC name of 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one (CID 21262832) is 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one.
What is the SMILES notation for 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one?
The canonical SMILES for 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one is CCC1=CC(C(O)(c2ccc(F)cc2)c2cc(C)cs2)C(=O)O1.
What is the InChIKey of 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one?
The InChIKey is IQJOFBZZVZSRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3S/c1-3-14-9-15(17(20)22-14)18(21,16-8-11(2)10-23-16)12-4-6-13(19)7-5-12/h4-10,15,21H,3H2,1-2H3.
What are the key properties of 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one?
5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one has a molecular weight of 332.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylthiophen-2-yl)methyl]-3H-furan-2-one is sourced from PubChem (CID 21262832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).