1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone

C17H16FN3OS — CID 24622851

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ncc(-c3ccc(F)cc3)[nH]2)c(C)[nH]1
InChIInChI=1S/C17H16FN3OS/c1-10-7-14(11(2)20-10)16(22)9-23-17-19-8-15(21-17)12-3-5-13(18)6-4-12/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyMPCQOPSCJYJDTC-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.14
Rot. Bonds5

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone (PubChem CID 24622851) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone
PubChem CID24622851
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ncc(-c3ccc(F)cc3)[nH]2)c(C)[nH]1
InChIInChI=1S/C17H16FN3OS/c1-10-7-14(11(2)20-10)16(22)9-23-17-19-8-15(21-17)12-3-5-13(18)6-4-12/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyMPCQOPSCJYJDTC-UHFFFAOYSA-N
XLogP4.14
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone (CID 24622851) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2ncc(-c3ccc(F)cc3)[nH]2)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone?
The InChIKey is MPCQOPSCJYJDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-10-7-14(11(2)20-10)16(22)9-23-17-19-8-15(21-17)12-3-5-13(18)6-4-12/h3-8,20H,9H2,1-2H3,(H,19,21).
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone has a molecular weight of 329.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 24622851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).