3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

About 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 158823293) has the molecular formula C22H20ClF3N4O5S3 and a molecular weight of 609.07 g/mol. Its IUPAC name is 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID	158823293
Molecular Formula	C22H20ClF3N4O5S3
Molecular Weight	609.07 g/mol
Exact Mass	608.02
IUPAC Name	3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILES	O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)s3)C2=O)c1
InChI	InChI=1S/C20H19ClN4O3S3.C2HF3O2/c21-17-6-4-15(29-17)16-5-7-18(30-16)31(27,28)24-14-8-9-25(20(14)26)11-12-2-1-3-13(10-12)19(22)23;3-2(4,5)1(6)7/h1-7,10,14,24H,8-9,11H2,(H3,22,23);(H,6,7)/t14-;/m0./s1
InChIKey	IWDHNJPEFCZPEM-UQKRIMTDSA-N
XLogP	4.13
TPSA	153.65 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.07
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 158823293) is 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-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)c3ccc(-c4ccc(Cl)s4)s3)C2=O)c1.

What is the InChIKey of 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is IWDHNJPEFCZPEM-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H19ClN4O3S3.C2HF3O2/c21-17-6-4-15(29-17)16-5-7-18(30-16)31(27,28)24-14-8-9-25(20(14)26)11-12-2-1-3-13(10-12)19(22)23;3-2(4,5)1(6)7/h1-7,10,14,24H,8-9,11H2,(H3,22,23);(H,6,7)/t14-;/m0./s1.

What are the key properties of 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 609.07 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158823293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).