(2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one

C15H10F2N2O2S2 — CID 2401358

IUPAC(2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2cccs2)o1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H10F2N2O2S2/c1-8(13(20)9-4-5-10(16)11(17)7-9)23-15-19-18-14(21-15)12-3-2-6-22-12/h2-8H,1H3/t8-/m0/s1
InChIKeyBAUHTEWCMFHQEV-QMMMGPOBSA-N
MW352.39 g/mol
LogP4.44
Rot. Bonds5

About (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one

(2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 2401358) has the molecular formula C15H10F2N2O2S2 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID2401358
Molecular FormulaC15H10F2N2O2S2
Molecular Weight352.39 g/mol
Exact Mass352.02
IUPAC Name(2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2cccs2)o1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H10F2N2O2S2/c1-8(13(20)9-4-5-10(16)11(17)7-9)23-15-19-18-14(21-15)12-3-2-6-22-12/h2-8H,1H3/t8-/m0/s1
InChIKeyBAUHTEWCMFHQEV-QMMMGPOBSA-N
XLogP4.44
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (CID 2401358) is (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is C[C@H](Sc1nnc(-c2cccs2)o1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is BAUHTEWCMFHQEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H10F2N2O2S2/c1-8(13(20)9-4-5-10(16)11(17)7-9)23-15-19-18-14(21-15)12-3-2-6-22-12/h2-8H,1H3/t8-/m0/s1.
What are the key properties of (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
(2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 352.39 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-difluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 2401358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).