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

C24H21ClF3N5O5S2 — CID 20680620

IUPAC6-chloro-N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O.O=C(O)C(F)(F)F
InChIInChI=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)/t18-;/m0./s1
InChIKeyZGIAFQOCODFJFG-FERBBOLQSA-N
MW616.04 g/mol
LogP3.98
Rot. Bonds5

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

6-chloro-N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 20680620) has the molecular formula C24H21ClF3N5O5S2 and a molecular weight of 616.04 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID20680620
Molecular FormulaC24H21ClF3N5O5S2
Molecular Weight616.04 g/mol
Exact Mass615.06
IUPAC Name6-chloro-N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O.O=C(O)C(F)(F)F
InChIInChI=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)/t18-;/m0./s1
InChIKeyZGIAFQOCODFJFG-FERBBOLQSA-N
XLogP3.98
TPSA168.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.04
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-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-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 20680620) is 6-chloro-N-[(3S)-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-[(3S)-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-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is Nc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-chloro-N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZGIAFQOCODFJFG-FERBBOLQSA-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)/t18-;/m0./s1.
What are the key properties of 6-chloro-N-[(3S)-1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
6-chloro-N-[(3S)-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-[(3S)-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 20680620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).