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

C19H19ClFN3O3S2 — CID 11950432

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1F)CCNC2
InChIInChI=1S/C19H19ClFN3O3S2/c20-17-4-2-13(28-17)7-10-29(26,27)23-15-6-9-24(19(15)25)16-3-1-12-11-22-8-5-14(12)18(16)21/h1-4,7,10,15,22-23H,5-6,8-9,11H2/b10-7+/t15-/m0/s1
InChIKeyAIMHRGMRAPMSTL-VSGCLNPGSA-N
MW455.96 g/mol
LogP2.88
Rot. Bonds5

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

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 11950432) has the molecular formula C19H19ClFN3O3S2 and a molecular weight of 455.96 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide
PubChem CID11950432
Molecular FormulaC19H19ClFN3O3S2
Molecular Weight455.96 g/mol
Exact Mass455.05
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1F)CCNC2
InChIInChI=1S/C19H19ClFN3O3S2/c20-17-4-2-13(28-17)7-10-29(26,27)23-15-6-9-24(19(15)25)16-3-1-12-11-22-8-5-14(12)18(16)21/h1-4,7,10,15,22-23H,5-6,8-9,11H2/b10-7+/t15-/m0/s1
InChIKeyAIMHRGMRAPMSTL-VSGCLNPGSA-N
XLogP2.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 52.88
H-Bond Donors ≤ 52
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)-4-(3-(2-(5-chlorothiophen-2-yl)vinylsulfonamido)-2-oxopyrrolidin-1-yl)-3-fluoro-N-methylbenzamide
CID 46226323
4-[(3s)-3-({[(E)-2-(5-Chlorothiophen-2-Yl)ethenyl]sulfonyl}amino)-2-Oxopyrrolidin-1-Yl]-3-Fluoro-N,N-Dimethylbenzamide
CID 46226324
(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-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl)ethenesulfonamide
CID 11950249
(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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 11950432) is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide is O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1F)CCNC2.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is AIMHRGMRAPMSTL-VSGCLNPGSA-N. The full InChI is InChI=1S/C19H19ClFN3O3S2/c20-17-4-2-13(28-17)7-10-29(26,27)23-15-6-9-24(19(15)25)16-3-1-12-11-22-8-5-14(12)18(16)21/h1-4,7,10,15,22-23H,5-6,8-9,11H2/b10-7+/t15-/m0/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 455.96 g/mol, XLogP of 2.88, 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-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 11950432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).