(E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide

C20H19ClN4O3S2 — CID 10412046

IUPAC(E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
SMILESNc1ccnc2cc(CN3CC[C@@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc12
InChIInChI=1S/C20H19ClN4O3S2/c21-19-4-2-14(29-19)7-10-30(27,28)24-17-6-9-25(20(17)26)12-13-1-3-15-16(22)5-8-23-18(15)11-13/h1-5,7-8,10-11,17,24H,6,9,12H2,(H2,22,23)/b10-7+/t17-/m1/s1
InChIKeyUBEYYXZDODNQFB-PYUISTEWSA-N
MW462.98 g/mol
LogP3.22
Rot. Bonds6

About (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide

(E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide (PubChem CID 10412046) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
PubChem CID10412046
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name(E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
SMILESNc1ccnc2cc(CN3CC[C@@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc12
InChIInChI=1S/C20H19ClN4O3S2/c21-19-4-2-14(29-19)7-10-30(27,28)24-17-6-9-25(20(17)26)12-13-1-3-15-16(22)5-8-23-18(15)11-13/h1-5,7-8,10-11,17,24H,6,9,12H2,(H2,22,23)/b10-7+/t17-/m1/s1
InChIKeyUBEYYXZDODNQFB-PYUISTEWSA-N
XLogP3.22
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 54489009
N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid
CID 158398293
N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 70123009
tert-butyl N-[(3S)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70123239
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389
1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one
CID 142647119
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
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 70113523
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 21114336
benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 69449884

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide?
The IUPAC name of (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide (CID 10412046) is (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide.
What is the SMILES notation for (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide?
The canonical SMILES for (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide is Nc1ccnc2cc(CN3CC[C@@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc12.
What is the InChIKey of (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide?
The InChIKey is UBEYYXZDODNQFB-PYUISTEWSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c21-19-4-2-14(29-19)7-10-30(27,28)24-17-6-9-25(20(17)26)12-13-1-3-15-16(22)5-8-23-18(15)11-13/h1-5,7-8,10-11,17,24H,6,9,12H2,(H2,22,23)/b10-7+/t17-/m1/s1.
What are the key properties of (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide?
(E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide has a molecular weight of 462.98 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide is sourced from PubChem (CID 10412046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).