3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C23H21F6N5O7S2 — CID 22883584

IUPAC3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIInChI=1S/C19H19N5O3S2.2C2HF3O2/c20-18(21)13-4-1-3-12(9-13)11-24-8-6-14(19(24)25)23-29(26,27)17-10-15-16(28-17)5-2-7-22-15;2*3-2(4,5)1(6)7/h1-5,7,9-10,14,23H,6,8,11H2,(H3,20,21);2*(H,6,7)/t14-;;/m0../s1
InChIKeyLESJIZZDNCPAAZ-UTLKBRERSA-N
MW657.57 g/mol
LogP2.93
Rot. Bonds6

About 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22883584) has the molecular formula C23H21F6N5O7S2 and a molecular weight of 657.57 g/mol. Its IUPAC name is 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID22883584
Molecular FormulaC23H21F6N5O7S2
Molecular Weight657.57 g/mol
Exact Mass657.08
IUPAC Name3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIInChI=1S/C19H19N5O3S2.2C2HF3O2/c20-18(21)13-4-1-3-12(9-13)11-24-8-6-14(19(24)25)23-29(26,27)17-10-15-16(28-17)5-2-7-22-15;2*3-2(4,5)1(6)7/h1-5,7,9-10,14,23H,6,8,11H2,(H3,20,21);2*(H,6,7)/t14-;;/m0../s1
InChIKeyLESJIZZDNCPAAZ-UTLKBRERSA-N
XLogP2.93
TPSA203.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.57
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 22883584) is 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LESJIZZDNCPAAZ-UTLKBRERSA-N. The full InChI is InChI=1S/C19H19N5O3S2.2C2HF3O2/c20-18(21)13-4-1-3-12(9-13)11-24-8-6-14(19(24)25)23-29(26,27)17-10-15-16(28-17)5-2-7-22-15;2*3-2(4,5)1(6)7/h1-5,7,9-10,14,23H,6,8,11H2,(H3,20,21);2*(H,6,7)/t14-;;/m0../s1.
What are the key properties of 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 657.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22883584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).