(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride

C20H23Cl2N3O3S2 — CID 68938571

About (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride (PubChem CID 68938571) 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-(7-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-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride
• PubChem CID: 68938571
• Molecular Formula: C20H23Cl2N3O3S2
• Molecular Weight: 488.46 g/mol
• Exact Mass: 487.06
• IUPAC Name: (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride
• SMILES: Cc1cc2c(cc1N1CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C1=O)CCNC2.Cl
• InChI: InChI=1S/C20H22ClN3O3S2.ClH/c1-13-10-15-12-22-7-4-14(15)11-18(13)24-8-5-17(20(24)25)23-29(26,27)9-6-16-2-3-19(21)28-16;/h2-3,6,9-11,17,22-23H,4-5,7-8,12H2,1H3;1H/b9-6+;/t17-;/m0./s1
• InChIKey: XYQGOACWXHDEKB-DSDPBRRDSA-N
• XLogP: 3.47
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-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-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride (CID 68938571) is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-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-(7-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-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride is Cc1cc2c(cc1N1CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C1=O)CCNC2.Cl.

What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride?

The InChIKey is XYQGOACWXHDEKB-DSDPBRRDSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2.ClH/c1-13-10-15-12-22-7-4-14(15)11-18(13)24-8-5-17(20(24)25)23-29(26,27)9-6-16-2-3-19(21)28-16;/h2-3,6,9-11,17,22-23H,4-5,7-8,12H2,1H3;1H/b9-6+;/t17-;/m0./s1.

What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride?

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-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 3.47, 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-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride is sourced from PubChem (CID 68938571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).