N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

C22H19ClN4O3S2 — CID 70113523

IUPACN-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1nccc2cc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)ccc12
InChIInChI=1S/C22H19ClN4O3S2/c23-16-3-2-15-10-20(31-19(15)11-16)32(29,30)26-18-6-8-27(22(18)28)12-13-1-4-17-14(9-13)5-7-25-21(17)24/h1-5,7,9-11,18,26H,6,8,12H2,(H2,24,25)/t18-/m0/s1
InChIKeyHBOAPIWTBOXYRS-SFHVURJKSA-N
MW487.01 g/mol
LogP3.76
Rot. Bonds5

About N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 70113523) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
PubChem CID70113523
Molecular FormulaC22H19ClN4O3S2
Molecular Weight487.01 g/mol
Exact Mass486.06
IUPAC NameN-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1nccc2cc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)ccc12
InChIInChI=1S/C22H19ClN4O3S2/c23-16-3-2-15-10-20(31-19(15)11-16)32(29,30)26-18-6-8-27(22(18)28)12-13-1-4-17-14(9-13)5-7-25-21(17)24/h1-5,7,9-11,18,26H,6,8,12H2,(H2,24,25)/t18-/m0/s1
InChIKeyHBOAPIWTBOXYRS-SFHVURJKSA-N
XLogP3.76
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (CID 70113523) is N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is Nc1nccc2cc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)ccc12.
What is the InChIKey of N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is HBOAPIWTBOXYRS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c23-16-3-2-15-10-20(31-19(15)11-16)32(29,30)26-18-6-8-27(22(18)28)12-13-1-4-17-14(9-13)5-7-25-21(17)24/h1-5,7,9-11,18,26H,6,8,12H2,(H2,24,25)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 487.01 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 70113523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).