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

C22H20ClN5O3S2 — CID 10117905

IUPAC6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESNc1cc2ccnc(N)c2cc1CN1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O
InChIInChI=1S/C22H20ClN5O3S2/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/h1-3,5,7-10,18,27H,4,6,11,24H2,(H2,25,26)
InChIKeyWRLLLNUDQYFZMH-UHFFFAOYSA-N
MW502.02 g/mol
LogP3.35
Rot. Bonds5

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

6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 10117905) has the molecular formula C22H20ClN5O3S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID10117905
Molecular FormulaC22H20ClN5O3S2
Molecular Weight502.02 g/mol
Exact Mass501.07
IUPAC Name6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESNc1cc2ccnc(N)c2cc1CN1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O
InChIInChI=1S/C22H20ClN5O3S2/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/h1-3,5,7-10,18,27H,4,6,11,24H2,(H2,25,26)
InChIKeyWRLLLNUDQYFZMH-UHFFFAOYSA-N
XLogP3.35
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 10117905) is 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is Nc1cc2ccnc(N)c2cc1CN1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O.
What is the InChIKey of 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is WRLLLNUDQYFZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S2/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/h1-3,5,7-10,18,27H,4,6,11,24H2,(H2,25,26).
What are the key properties of 6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[1-[(1,6-diaminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 502.02 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 10117905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).