3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid

C22H19ClF3N3O7S2 — CID 70261551

About 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid

3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 70261551) has the molecular formula C22H19ClF3N3O7S2 and a molecular weight of 593.99 g/mol. Its IUPAC name is 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 70261551
• Molecular Formula: C22H19ClF3N3O7S2
• Molecular Weight: 593.99 g/mol
• Exact Mass: 593.03
• IUPAC Name: 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)c1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H18ClN3O5S2.C2HF3O2/c21-14-3-1-11-8-18(30-17(11)9-14)31(28,29)23-15-5-6-24(20(15)27)10-13-7-12(19(22)26)2-4-16(13)25;3-2(4,5)1(6)7/h1-4,7-9,15,23,25H,5-6,10H2,(H2,22,26);(H,6,7)
• InChIKey: GRSQLIWANCQQFV-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.99
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid (CID 70261551) is 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid is NC(=O)c1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is GRSQLIWANCQQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S2.C2HF3O2/c21-14-3-1-11-8-18(30-17(11)9-14)31(28,29)23-15-5-6-24(20(15)27)10-13-7-12(19(22)26)2-4-16(13)25;3-2(4,5)1(6)7/h1-4,7-9,15,23,25H,5-6,10H2,(H2,22,26);(H,6,7).

What are the key properties of 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid?

3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.99 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70261551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).