(4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid

C13H21F3N2O3S — CID 86706236

IUPAC(4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1CCC[C@@H]2SCC[C@H](N)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2OS.C2HF3O2/c1-2-8-4-3-5-10-13(8)11(14)9(12)6-7-15-10;3-2(4,5)1(6)7/h8-10H,2-7,12H2,1H3;(H,6,7)/t8-,9+,10+;/m1./s1
InChIKeyAIMJLOFQQWXUET-RDTSDOJCSA-N
MW342.38 g/mol
LogP2.20
Rot. Bonds1

About (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid

(4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 86706236) has the molecular formula C13H21F3N2O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID86706236
Molecular FormulaC13H21F3N2O3S
Molecular Weight342.38 g/mol
Exact Mass342.12
IUPAC Name(4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1CCC[C@@H]2SCC[C@H](N)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2OS.C2HF3O2/c1-2-8-4-3-5-10-13(8)11(14)9(12)6-7-15-10;3-2(4,5)1(6)7/h8-10H,2-7,12H2,1H3;(H,6,7)/t8-,9+,10+;/m1./s1
InChIKeyAIMJLOFQQWXUET-RDTSDOJCSA-N
XLogP2.20
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid (CID 86706236) is (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid is CC[C@@H]1CCC[C@@H]2SCC[C@H](N)C(=O)N12.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is AIMJLOFQQWXUET-RDTSDOJCSA-N. The full InChI is InChI=1S/C11H20N2OS.C2HF3O2/c1-2-8-4-3-5-10-13(8)11(14)9(12)6-7-15-10;3-2(4,5)1(6)7/h8-10H,2-7,12H2,1H3;(H,6,7)/t8-,9+,10+;/m1./s1.
What are the key properties of (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid?
(4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 342.38 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,10aS)-4-amino-7-ethyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86706236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).