1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione

C20H16FNO3S — CID 59121997

IUPAC1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
SMILESCc1ccnc(C(=O)CC(=O)c2ccc(OCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C20H16FNO3S/c1-13-8-9-22-16(10-13)17(23)11-18(24)19-6-7-20(26-19)25-12-14-2-4-15(21)5-3-14/h2-10H,11-12H2,1H3
InChIKeyAKWZFGOBRJLRRI-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.63
Rot. Bonds7

About 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione

1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione (PubChem CID 59121997) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
PubChem CID59121997
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
SMILESCc1ccnc(C(=O)CC(=O)c2ccc(OCc3ccc(F)cc3)s2)c1
InChIInChI=1S/C20H16FNO3S/c1-13-8-9-22-16(10-13)17(23)11-18(24)19-6-7-20(26-19)25-12-14-2-4-15(21)5-3-14/h2-10H,11-12H2,1H3
InChIKeyAKWZFGOBRJLRRI-UHFFFAOYSA-N
XLogP4.63
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
The IUPAC name of 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione (CID 59121997) is 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione is Cc1ccnc(C(=O)CC(=O)c2ccc(OCc3ccc(F)cc3)s2)c1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
The InChIKey is AKWZFGOBRJLRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3S/c1-13-8-9-22-16(10-13)17(23)11-18(24)19-6-7-20(26-19)25-12-14-2-4-15(21)5-3-14/h2-10H,11-12H2,1H3.
What are the key properties of 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione has a molecular weight of 369.42 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methoxy]thiophen-2-yl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione is sourced from PubChem (CID 59121997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).