N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid

C22H21ClF3N5O5S2 — CID 67582969

About N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid

N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 67582969) has the molecular formula C22H21ClF3N5O5S2 and a molecular weight of 592.02 g/mol. Its IUPAC name is N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67582969
• Molecular Formula: C22H21ClF3N5O5S2
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.06
• IUPAC Name: N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(S(=O)(=O)N[C@H]2CCN(CN=C(N)c3ccccn3)C2=O)sc2ccc(Cl)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20ClN5O3S2.C2HF3O2/c1-12-14-10-13(21)5-6-17(14)30-20(12)31(28,29)25-16-7-9-26(19(16)27)11-24-18(22)15-4-2-3-8-23-15;3-2(4,5)1(6)7/h2-6,8,10,16,25H,7,9,11H2,1H3,(H2,22,24);(H,6,7)/t16-;/m0./s1
• InChIKey: LNUZUIPNCDHODW-NTISSMGPSA-N
• XLogP: 3.13
• TPSA: 155.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 67582969) is N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid is Cc1c(S(=O)(=O)N[C@H]2CCN(CN=C(N)c3ccccn3)C2=O)sc2ccc(Cl)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is LNUZUIPNCDHODW-NTISSMGPSA-N. The full InChI is InChI=1S/C20H20ClN5O3S2.C2HF3O2/c1-12-14-10-13(21)5-6-17(14)30-20(12)31(28,29)25-16-7-9-26(19(16)27)11-24-18(22)15-4-2-3-8-23-15;3-2(4,5)1(6)7/h2-6,8,10,16,25H,7,9,11H2,1H3,(H2,22,24);(H,6,7)/t16-;/m0./s1.

What are the key properties of N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid?

N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.02 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67582969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).