1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C16H15F3N2OS2 — CID 55714601

IUPAC1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)N1CCCC1c1ccsc1
InChIInChI=1S/C16H15F3N2OS2/c17-16(18,19)12-3-4-14(20-8-12)24-10-15(22)21-6-1-2-13(21)11-5-7-23-9-11/h3-5,7-9,13H,1-2,6,10H2
InChIKeyNFPUVWGCQNXARG-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.62
Rot. Bonds4

About 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 55714601) has the molecular formula C16H15F3N2OS2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID55714601
Molecular FormulaC16H15F3N2OS2
Molecular Weight372.44 g/mol
Exact Mass372.06
IUPAC Name1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)N1CCCC1c1ccsc1
InChIInChI=1S/C16H15F3N2OS2/c17-16(18,19)12-3-4-14(20-8-12)24-10-15(22)21-6-1-2-13(21)11-5-7-23-9-11/h3-5,7-9,13H,1-2,6,10H2
InChIKeyNFPUVWGCQNXARG-UHFFFAOYSA-N
XLogP4.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 55714601) is 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ccc(C(F)(F)F)cn1)N1CCCC1c1ccsc1.
What is the InChIKey of 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is NFPUVWGCQNXARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS2/c17-16(18,19)12-3-4-14(20-8-12)24-10-15(22)21-6-1-2-13(21)11-5-7-23-9-11/h3-5,7-9,13H,1-2,6,10H2.
What are the key properties of 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 372.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 55714601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).