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

C24H20ClF3N4O5S2 — CID 70112984

IUPACN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19ClN4O3S2.C2HF3O2/c23-16-4-3-15-10-20(31-19(15)11-16)32(29,30)26-18-6-8-27(22(18)28)12-13-1-2-14-5-7-25-21(24)17(14)9-13;3-2(4,5)1(6)7/h1-5,7,9-11,18,26H,6,8,12H2,(H2,24,25);(H,6,7)/t18-;/m0./s1
InChIKeyWNQJRFJOLDUOFH-FERBBOLQSA-N
MW601.03 g/mol
LogP4.40
Rot. Bonds5

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

N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 70112984) has the molecular formula C24H20ClF3N4O5S2 and a molecular weight of 601.03 g/mol. Its IUPAC name is N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID70112984
Molecular FormulaC24H20ClF3N4O5S2
Molecular Weight601.03 g/mol
Exact Mass600.05
IUPAC NameN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19ClN4O3S2.C2HF3O2/c23-16-4-3-15-10-20(31-19(15)11-16)32(29,30)26-18-6-8-27(22(18)28)12-13-1-2-14-5-7-25-21(24)17(14)9-13;3-2(4,5)1(6)7/h1-5,7,9-11,18,26H,6,8,12H2,(H2,24,25);(H,6,7)/t18-;/m0./s1
InChIKeyWNQJRFJOLDUOFH-FERBBOLQSA-N
XLogP4.40
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.03
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 70112984) is N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is WNQJRFJOLDUOFH-FERBBOLQSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2.C2HF3O2/c23-16-4-3-15-10-20(31-19(15)11-16)32(29,30)26-18-6-8-27(22(18)28)12-13-1-2-14-5-7-25-21(24)17(14)9-13;3-2(4,5)1(6)7/h1-5,7,9-11,18,26H,6,8,12H2,(H2,24,25);(H,6,7)/t18-;/m0./s1.
What are the key properties of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.03 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70112984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).