(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid

C15H16F3N3O5S — CID 134608281

IUPAC(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid
SMILESNCc1scc2c1CN([C@H]1CCCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O3S.C2HF3O2/c14-4-10-7-5-16(13(19)8(7)6-20-10)9-2-1-3-11(17)15-12(9)18;3-2(4,5)1(6)7/h6,9H,1-5,14H2,(H,15,17,18);(H,6,7)/t9-;/m0./s1
InChIKeyWJJLVOWYANXHEP-FVGYRXGTSA-N
MW407.37 g/mol
LogP0.99
Rot. Bonds2

About (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid

(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid (PubChem CID 134608281) has the molecular formula C15H16F3N3O5S and a molecular weight of 407.37 g/mol. Its IUPAC name is (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid
PubChem CID134608281
Molecular FormulaC15H16F3N3O5S
Molecular Weight407.37 g/mol
Exact Mass407.08
IUPAC Name(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid
SMILESNCc1scc2c1CN([C@H]1CCCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O3S.C2HF3O2/c14-4-10-7-5-16(13(19)8(7)6-20-10)9-2-1-3-11(17)15-12(9)18;3-2(4,5)1(6)7/h6,9H,1-5,14H2,(H,15,17,18);(H,6,7)/t9-;/m0./s1
InChIKeyWJJLVOWYANXHEP-FVGYRXGTSA-N
XLogP0.99
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate
CID 134608283
3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid
CID 134608286
3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 134608328
3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 134608362
3-[6-oxo-3-(trifluoromethyl)-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 134608384
3-(difluoromethyl)-5-[(3S)-2-oxoazepan-3-yl]-4H-thieno[3,4-c]pyrrol-6-one
CID 134608505
3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one
CID 134608506
(3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
CID 134608508
3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
CID 134608509
5-(difluoromethyl)-4-[[[(3S)-2-oxoazepan-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 134608513
5-(Difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid
CID 134608514
3-(Difluoromethyl)-5-(2,6-dioxopiperidin-3-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 135139263

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid (CID 134608281) is (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid is NCc1scc2c1CN([C@H]1CCCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid?
The InChIKey is WJJLVOWYANXHEP-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H15N3O3S.C2HF3O2/c14-4-10-7-5-16(13(19)8(7)6-20-10)9-2-1-3-11(17)15-12(9)18;3-2(4,5)1(6)7/h6,9H,1-5,14H2,(H,15,17,18);(H,6,7)/t9-;/m0./s1.
What are the key properties of (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid?
(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid has a molecular weight of 407.37 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134608281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).