4-[[(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 18392314

IUPAC4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(CN2CC[C@H](NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)C2=O)ccn1
InChIInChI=1S/C20H20ClN5O3S2.C2HF3O2/c1-11-14-9-13(21)2-3-17(14)30-20(11)31(28,29)25-15-5-7-26(19(15)27)10-12-4-6-24-16(8-12)18(22)23;3-2(4,5)1(6)7/h2-4,6,8-9,15,25H,5,7,10H2,1H3,(H3,22,23);(H,6,7)/t15-;/m0./s1
InChIKeyKTHHXNVRFKTMND-RSAXXLAASA-N
MW592.02 g/mol
LogP3.25
Rot. Bonds6

About 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid

4-[[(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 18392314) has the molecular formula C22H21ClF3N5O5S2 and a molecular weight of 592.02 g/mol. Its IUPAC name is 4-[[(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 Name4-[[(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 CID18392314
Molecular FormulaC22H21ClF3N5O5S2
Molecular Weight592.02 g/mol
Exact Mass591.06
IUPAC Name4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(CN2CC[C@H](NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)C2=O)ccn1
InChIInChI=1S/C20H20ClN5O3S2.C2HF3O2/c1-11-14-9-13(21)2-3-17(14)30-20(11)31(28,29)25-15-5-7-26(19(15)27)10-12-4-6-24-16(8-12)18(22)23;3-2(4,5)1(6)7/h2-4,6,8-9,15,25H,5,7,10H2,1H3,(H3,22,23);(H,6,7)/t15-;/m0./s1
InChIKeyKTHHXNVRFKTMND-RSAXXLAASA-N
XLogP3.25
TPSA166.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.02
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(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 4-[[(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 18392314) is 4-[[(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 4-[[(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 4-[[(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 O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(CN2CC[C@H](NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)C2=O)ccn1.
What is the InChIKey of 4-[[(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 KTHHXNVRFKTMND-RSAXXLAASA-N. The full InChI is InChI=1S/C20H20ClN5O3S2.C2HF3O2/c1-11-14-9-13(21)2-3-17(14)30-20(11)31(28,29)25-15-5-7-26(19(15)27)10-12-4-6-24-16(8-12)18(22)23;3-2(4,5)1(6)7/h2-4,6,8-9,15,25H,5,7,10H2,1H3,(H3,22,23);(H,6,7)/t15-;/m0./s1.
What are the key properties of 4-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid?
4-[[(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 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(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 18392314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).