[(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate

C21H19F3N3O5PS2 — CID 59384314

About [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate

[(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 59384314) has the molecular formula C21H19F3N3O5PS2 and a molecular weight of 545.50 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
• PubChem CID: 59384314
• Molecular Formula: C21H19F3N3O5PS2
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.05
• IUPAC Name: [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
• SMILES: C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCc3cc4ccccc4s3)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C21H19F3N3O5PS2/c1-20(25,11-32-33(28,29)30)19-27-26-18(35-19)13-6-7-16(15(9-13)21(22,23)24)31-10-14-8-12-4-2-3-5-17(12)34-14/h2-9H,10-11,25H2,1H3,(H2,28,29,30)/t20-/m0/s1
• InChIKey: ANHVLBGFXVXJQU-FQEVSTJZSA-N
• XLogP: 5.30
• TPSA: 127.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (CID 59384314) is [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCc3cc4ccccc4s3)c(C(F)(F)F)c2)s1.

What is the InChIKey of [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The InChIKey is ANHVLBGFXVXJQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19F3N3O5PS2/c1-20(25,11-32-33(28,29)30)19-27-26-18(35-19)13-6-7-16(15(9-13)21(22,23)24)31-10-14-8-12-4-2-3-5-17(12)34-14/h2-9H,10-11,25H2,1H3,(H2,28,29,30)/t20-/m0/s1.

What are the key properties of [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

[(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 545.50 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-2-[5-[4-(1-benzothiophen-2-ylmethoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 59384314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).