(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide

C20H22ClN3O3S2 — CID 11950249

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCN1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc2C1
InChIInChI=1S/C20H22ClN3O3S2/c1-23-9-6-14-12-16(3-2-15(14)13-23)24-10-7-18(20(24)25)22-29(26,27)11-8-17-4-5-19(21)28-17/h2-5,8,11-12,18,22H,6-7,9-10,13H2,1H3/b11-8+/t18-/m0/s1
InChIKeyYWIRMALYDJLXPR-MZEUMTGBSA-N
MW452.00 g/mol
LogP3.09
Rot. Bonds5

About (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 11950249) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide
PubChem CID11950249
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCN1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc2C1
InChIInChI=1S/C20H22ClN3O3S2/c1-23-9-6-14-12-16(3-2-15(14)13-23)24-10-7-18(20(24)25)22-29(26,27)11-8-17-4-5-19(21)28-17/h2-5,8,11-12,18,22H,6-7,9-10,13H2,1H3/b11-8+/t18-/m0/s1
InChIKeyYWIRMALYDJLXPR-MZEUMTGBSA-N
XLogP3.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1s)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide
CID 11454249
(E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1r)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide
CID 11178928
(S)-2-(5-chlorothiophen-2-yl)-N-(2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl)ethenesulfonamide
CID 11950081
(S)-2-(5-chlorothiophen-2-yl)-N-(1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl)ethenesulfonamide
CID 11950432
(S,E)-2-(5-chlorothiophen-2-yl)-N-(2-oxo-1-(2,3,4,5-tetrahydro-1H-benzo[c]azepin-7-yl)pyrrolidin-3-yl)ethenesulfonamide
CID 16112849
(S)-2-(5-chlorothiophen-2-yl)-N-(1-(3-fluoro-2''-(methylsulfonyl)biphenyl-4-yl)-2-oxopyrrolidin-3-yl)ethenesulfonamide
CID 44629584
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 44446380
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 46226325
[(1S)-1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]ethyl]-dimethylazanium
CID 72199475
(E)-2-(5-Chloro-2-thienyl)-N-{(3S)-1-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-2-oxo-3-pyrrolidinyl}ethenesulfonamide
CID 11496149
(S)-2-(5-chlorothiophen-2-yl)-N-(2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl)ethenesulfonamide
CID 11950427
(S)-2-(5-chlorothiophen-2-yl)-N-(1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl)ethenesulfonamide
CID 11950605

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 11950249) is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide is CN1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc2C1.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is YWIRMALYDJLXPR-MZEUMTGBSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-23-9-6-14-12-16(3-2-15(14)13-23)24-10-7-18(20(24)25)22-29(26,27)11-8-17-4-5-19(21)28-17/h2-5,8,11-12,18,22H,6-7,9-10,13H2,1H3/b11-8+/t18-/m0/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 452.00 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 11950249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).