(3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C15H15F3N4O4S — CID 20680586

IUPAC(3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1CCN(Cc2csc3c(N)nccc23)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14N4O2S.C2HF3O2/c14-11-10-8(1-3-16-11)7(6-20-10)5-17-4-2-9(12(15)18)13(17)19;3-2(4,5)1(6)7/h1,3,6,9H,2,4-5H2,(H2,14,16)(H2,15,18);(H,6,7)/t9-;/m0./s1
InChIKeyHNAIWCYICNKKCI-FVGYRXGTSA-N
MW404.37 g/mol
LogP1.35
Rot. Bonds3

About (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 20680586) has the molecular formula C15H15F3N4O4S and a molecular weight of 404.37 g/mol. Its IUPAC name is (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID20680586
Molecular FormulaC15H15F3N4O4S
Molecular Weight404.37 g/mol
Exact Mass404.08
IUPAC Name(3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1CCN(Cc2csc3c(N)nccc23)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14N4O2S.C2HF3O2/c14-11-10-8(1-3-16-11)7(6-20-10)5-17-4-2-9(12(15)18)13(17)19;3-2(4,5)1(6)7/h1,3,6,9H,2,4-5H2,(H2,14,16)(H2,15,18);(H,6,7)/t9-;/m0./s1
InChIKeyHNAIWCYICNKKCI-FVGYRXGTSA-N
XLogP1.35
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorothieno[3,2-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 18176283
(3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 20680693
(3R)-2-oxo-1-[(4-oxo-5H-thieno[3,2-c]pyridin-3-yl)methyl]pyrrolidine-3-carboxamide
CID 70024630
N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 70123681
(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680552
[3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[2,3-c]pyridin-7-yl] 2,2,2-trifluoroacetate
CID 90830973
(3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680672
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid
CID 158398293
(3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 70024859
3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883538
(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 174398302

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 20680586) is (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@@H]1CCN(Cc2csc3c(N)nccc23)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HNAIWCYICNKKCI-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H14N4O2S.C2HF3O2/c14-11-10-8(1-3-16-11)7(6-20-10)5-17-4-2-9(12(15)18)13(17)19;3-2(4,5)1(6)7/h1,3,6,9H,2,4-5H2,(H2,14,16)(H2,15,18);(H,6,7)/t9-;/m0./s1.
What are the key properties of (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 404.37 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20680586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).