[(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate

C15H14F3N3O5S — CID 134608283

IUPAC[(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate
SMILESNCc1scc2c1CN([C@H]1CCCC(=O)N(OC(=O)C(F)(F)F)C1=O)C2=O
InChIInChI=1S/C15H14F3N3O5S/c16-15(17,18)14(25)26-21-11(22)3-1-2-9(13(21)24)20-5-7-8(12(20)23)6-27-10(7)4-19/h6,9H,1-5,19H2/t9-/m0/s1
InChIKeyJRYFKBWHTYTDGZ-VIFPVBQESA-N
MW405.35 g/mol
LogP1.09
Rot. Bonds3

About [(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate

[(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 134608283) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is [(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate
PubChem CID134608283
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name[(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate
SMILESNCc1scc2c1CN([C@H]1CCCC(=O)N(OC(=O)C(F)(F)F)C1=O)C2=O
InChIInChI=1S/C15H14F3N3O5S/c16-15(17,18)14(25)26-21-11(22)3-1-2-9(13(21)24)20-5-7-8(12(20)23)6-27-10(7)4-19/h6,9H,1-5,19H2/t9-/m0/s1
InChIKeyJRYFKBWHTYTDGZ-VIFPVBQESA-N
XLogP1.09
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(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) is [(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate is NCc1scc2c1CN([C@H]1CCCC(=O)N(OC(=O)C(F)(F)F)C1=O)C2=O.
What is the InChIKey of [(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is JRYFKBWHTYTDGZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14F3N3O5S/c16-15(17,18)14(25)26-21-11(22)3-1-2-9(13(21)24)20-5-7-8(12(20)23)6-27-10(7)4-19/h6,9H,1-5,19H2/t9-/m0/s1.
What are the key properties of [(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate?
[(3S)-3-[3-(aminomethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 405.35 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2,7-dioxoazepan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134608283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).