1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone

C18H16FN3OS — CID 2592907

IUPAC1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ncccn2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C18H16FN3OS/c1-12-9-16(17(23)11-24-18-20-7-4-8-21-18)13(2)22(12)15-6-3-5-14(19)10-15/h3-10H,11H2,1-2H3
InChIKeyGQIORGDPAKCSGV-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.00
Rot. Bonds5

About 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 2592907) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID2592907
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ncccn2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C18H16FN3OS/c1-12-9-16(17(23)11-24-18-20-7-4-8-21-18)13(2)22(12)15-6-3-5-14(19)10-15/h3-10H,11H2,1-2H3
InChIKeyGQIORGDPAKCSGV-UHFFFAOYSA-N
XLogP4.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 2592907) is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone is Cc1cc(C(=O)CSc2ncccn2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is GQIORGDPAKCSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-12-9-16(17(23)11-24-18-20-7-4-8-21-18)13(2)22(12)15-6-3-5-14(19)10-15/h3-10H,11H2,1-2H3.
What are the key properties of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 341.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 2592907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).