3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C21H19ClF3N5O5S2 — CID 22883546

IUPAC3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIInChI=1S/C19H18ClN5O3S2.C2HF3O2/c20-17-13-9-16(29-15(13)4-6-23-17)30(27,28)24-14-5-7-25(19(14)26)10-11-2-1-3-12(8-11)18(21)22;3-2(4,5)1(6)7/h1-4,6,8-9,14,24H,5,7,10H2,(H3,21,22);(H,6,7)/t14-;/m0./s1
InChIKeyPIRDFUJKQYQNPE-UQKRIMTDSA-N
MW577.99 g/mol
LogP2.95
Rot. Bonds6

About 3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 22883546) has the molecular formula C21H19ClF3N5O5S2 and a molecular weight of 577.99 g/mol. Its IUPAC name is 3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID22883546
Molecular FormulaC21H19ClF3N5O5S2
Molecular Weight577.99 g/mol
Exact Mass577.05
IUPAC Name3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIInChI=1S/C19H18ClN5O3S2.C2HF3O2/c20-17-13-9-16(29-15(13)4-6-23-17)30(27,28)24-14-5-7-25(19(14)26)10-11-2-1-3-12(8-11)18(21)22;3-2(4,5)1(6)7/h1-4,6,8-9,14,24H,5,7,10H2,(H3,21,22);(H,6,7)/t14-;/m0./s1
InChIKeyPIRDFUJKQYQNPE-UQKRIMTDSA-N
XLogP2.95
TPSA166.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.99
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 22883546) is 3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is PIRDFUJKQYQNPE-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H18ClN5O3S2.C2HF3O2/c20-17-13-9-16(29-15(13)4-6-23-17)30(27,28)24-14-5-7-25(19(14)26)10-11-2-1-3-12(8-11)18(21)22;3-2(4,5)1(6)7/h1-4,6,8-9,14,24H,5,7,10H2,(H3,21,22);(H,6,7)/t14-;/m0./s1.
What are the key properties of 3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.99 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22883546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).