6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C24H21ClF3N5O5S2 — CID 18176450

About 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 18176450) has the molecular formula C24H21ClF3N5O5S2 and a molecular weight of 616.04 g/mol. Its IUPAC name is 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18176450
• Molecular Formula: C24H21ClF3N5O5S2
• Molecular Weight: 616.04 g/mol
• Exact Mass: 615.06
• IUPAC Name: 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Nc1cc2ccnc(N)c2cc1CN1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H20ClN5O3S2.C2HF3O2/c23-15-2-1-13-9-20(32-19(13)10-15)33(30,31)27-18-4-6-28(22(18)29)11-14-7-16-12(8-17(14)24)3-5-26-21(16)25;3-2(4,5)1(6)7/h1-3,5,7-10,18,27H,4,6,11,24H2,(H2,25,26);(H,6,7)
• InChIKey: ZGIAFQOCODFJFG-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 168.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.04
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 18176450) is 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is Nc1cc2ccnc(N)c2cc1CN1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZGIAFQOCODFJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S2.C2HF3O2/c23-15-2-1-13-9-20(32-19(13)10-15)33(30,31)27-18-4-6-28(22(18)29)11-14-7-16-12(8-17(14)24)3-5-26-21(16)25;3-2(4,5)1(6)7/h1-3,5,7-10,18,27H,4,6,11,24H2,(H2,25,26);(H,6,7).

What are the key properties of 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.04 g/mol, XLogP of 3.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18176450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).