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

C22H19ClN4O3S2 — CID 54005912

IUPACN-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1ccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc2n1
InChIInChI=1S/C22H19ClN4O3S2/c23-16-5-3-15-10-21(31-19(15)11-16)32(29,30)26-17-7-8-27(22(17)28)12-13-1-2-14-4-6-20(24)25-18(14)9-13/h1-6,9-11,17,26H,7-8,12H2,(H2,24,25)/t17-/m0/s1
InChIKeyKOWIKKQYUCAUGS-KRWDZBQOSA-N
MW487.01 g/mol
LogP3.76
Rot. Bonds5

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

N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 54005912) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
PubChem CID54005912
Molecular FormulaC22H19ClN4O3S2
Molecular Weight487.01 g/mol
Exact Mass486.06
IUPAC NameN-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1ccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc2n1
InChIInChI=1S/C22H19ClN4O3S2/c23-16-5-3-15-10-21(31-19(15)11-16)32(29,30)26-17-7-8-27(22(17)28)12-13-1-2-14-4-6-20(24)25-18(14)9-13/h1-6,9-11,17,26H,7-8,12H2,(H2,24,25)/t17-/m0/s1
InChIKeyKOWIKKQYUCAUGS-KRWDZBQOSA-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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Related Compounds

N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54112718
N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 70113523
6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54398462
N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54125878
N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
CID 5110
3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid
CID 70261551
6-chloro-N-[2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581390
6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581433
N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide
CID 57218122
N-[1-[(2-aminoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
CID 10116445
6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 58689340
N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide
CID 54056382

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (CID 54005912) is N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is Nc1ccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc2n1.
What is the InChIKey of N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is KOWIKKQYUCAUGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c23-16-5-3-15-10-21(31-19(15)11-16)32(29,30)26-17-7-8-27(22(17)28)12-13-1-2-14-4-6-20(24)25-18(14)9-13/h1-6,9-11,17,26H,7-8,12H2,(H2,24,25)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
N-[(3S)-1-[(2-aminoquinolin-7-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-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 54005912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).