8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one

C18H19F3N2O2S — CID 134786396

IUPAC8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one
SMILESO=C1CCN(CC(O)C(F)(F)F)c2ccsc2CN1Cc1ccccc1
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)16(24)12-22-8-6-17(25)23(10-13-4-2-1-3-5-13)11-15-14(22)7-9-26-15/h1-5,7,9,16,24H,6,8,10-12H2
InChIKeyYJUCAXSMQYCUSU-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.41
Rot. Bonds4

About 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one

8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one (PubChem CID 134786396) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one.

Molecular Properties

Compound Name8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one
PubChem CID134786396
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one
SMILESO=C1CCN(CC(O)C(F)(F)F)c2ccsc2CN1Cc1ccccc1
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)16(24)12-22-8-6-17(25)23(10-13-4-2-1-3-5-13)11-15-14(22)7-9-26-15/h1-5,7,9,16,24H,6,8,10-12H2
InChIKeyYJUCAXSMQYCUSU-UHFFFAOYSA-N
XLogP3.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one?
The IUPAC name of 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one (CID 134786396) is 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one.
What is the SMILES notation for 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one?
The canonical SMILES for 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one is O=C1CCN(CC(O)C(F)(F)F)c2ccsc2CN1Cc1ccccc1.
What is the InChIKey of 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one?
The InChIKey is YJUCAXSMQYCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c19-18(20,21)16(24)12-22-8-6-17(25)23(10-13-4-2-1-3-5-13)11-15-14(22)7-9-26-15/h1-5,7,9,16,24H,6,8,10-12H2.
What are the key properties of 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one?
8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one has a molecular weight of 384.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one is sourced from PubChem (CID 134786396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).