(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride

C20H23Cl2N3O3S2 — CID 68939056

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride
SMILESCC1Cc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc2CN1.Cl
InChIInChI=1S/C20H22ClN3O3S2.ClH/c1-13-10-15-11-16(3-2-14(15)12-22-13)24-8-6-18(20(24)25)23-29(26,27)9-7-17-4-5-19(21)28-17;/h2-5,7,9,11,13,18,22-23H,6,8,10,12H2,1H3;1H/b9-7+;/t13?,18-;/m0./s1
InChIKeyVJCJIFHAAZOLES-YXWFAHIRSA-N
MW488.46 g/mol
LogP3.55
Rot. Bonds5

About (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride (PubChem CID 68939056) has the molecular formula C20H23Cl2N3O3S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride
PubChem CID68939056
Molecular FormulaC20H23Cl2N3O3S2
Molecular Weight488.46 g/mol
Exact Mass487.06
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride
SMILESCC1Cc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc2CN1.Cl
InChIInChI=1S/C20H22ClN3O3S2.ClH/c1-13-10-15-11-16(3-2-14(15)12-22-13)24-8-6-18(20(24)25)23-29(26,27)9-7-17-4-5-19(21)28-17;/h2-5,7,9,11,13,18,22-23H,6,8,10,12H2,1H3;1H/b9-7+;/t13?,18-;/m0./s1
InChIKeyVJCJIFHAAZOLES-YXWFAHIRSA-N
XLogP3.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride with MolForge

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 68939060
2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
CID 69242929
2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
CID 69014690
1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69123178
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride
CID 68938571
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 21114336
2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-(dimethylamino)propan-2-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422669
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422663
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 11295256
2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 90899559
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422724
2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride
CID 69245928

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride (CID 68939056) is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride is CC1Cc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc2CN1.Cl.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride?
The InChIKey is VJCJIFHAAZOLES-YXWFAHIRSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2.ClH/c1-13-10-15-11-16(3-2-14(15)12-22-13)24-8-6-18(20(24)25)23-29(26,27)9-7-17-4-5-19(21)28-17;/h2-5,7,9,11,13,18,22-23H,6,8,10,12H2,1H3;1H/b9-7+;/t13?,18-;/m0./s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride?
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride has a molecular weight of 488.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride is sourced from PubChem (CID 68939056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).