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

C17H15F2N3OS3 — CID 26207377

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

(2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 26207377) has the molecular formula C17H15F2N3OS3 and a molecular weight of 411.52 g/mol. Its IUPAC name is (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
• PubChem CID: 26207377
• Molecular Formula: C17H15F2N3OS3
• Molecular Weight: 411.52 g/mol
• Exact Mass: 411.03
• IUPAC Name: (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
• SMILES: C[C@H](Sc1nnc(NCCc2cccs2)s1)C(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C17H15F2N3OS3/c1-10(15(23)11-4-5-13(18)14(19)9-11)25-17-22-21-16(26-17)20-7-6-12-3-2-8-24-12/h2-5,8-10H,6-7H2,1H3,(H,20,21)/t10-/m0/s1
• InChIKey: UYNNGSXEBVEDGB-JTQLQIEISA-N
• XLogP: 4.90
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.52
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The IUPAC name of (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 26207377) is (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

What is the SMILES notation for (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The canonical SMILES for (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is C[C@H](Sc1nnc(NCCc2cccs2)s1)C(=O)c1ccc(F)c(F)c1.

What is the InChIKey of (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The InChIKey is UYNNGSXEBVEDGB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F2N3OS3/c1-10(15(23)11-4-5-13(18)14(19)9-11)25-17-22-21-16(26-17)20-7-6-12-3-2-8-24-12/h2-5,8-10H,6-7H2,1H3,(H,20,21)/t10-/m0/s1.

What are the key properties of (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

(2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 411.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 26207377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).