2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide

C20H25ClN4O4S2 — CID 54186956

IUPAC2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide
SMILESCOCCN(C1CCN(CCNc2ccncc2)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C20H25ClN4O4S2/c1-29-14-13-25(31(27,28)15-7-17-2-3-19(21)30-17)18-6-11-24(20(18)26)12-10-23-16-4-8-22-9-5-16/h2-5,7-9,15,18H,6,10-14H2,1H3,(H,22,23)
InChIKeyPFTKJXRWSSKQTJ-UHFFFAOYSA-N
MW485.03 g/mol
LogP2.76
Rot. Bonds11

About 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide

2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide (PubChem CID 54186956) has the molecular formula C20H25ClN4O4S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide
PubChem CID54186956
Molecular FormulaC20H25ClN4O4S2
Molecular Weight485.03 g/mol
Exact Mass484.10
IUPAC Name2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide
SMILESCOCCN(C1CCN(CCNc2ccncc2)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C20H25ClN4O4S2/c1-29-14-13-25(31(27,28)15-7-17-2-3-19(21)30-17)18-6-11-24(20(18)26)12-10-23-16-4-8-22-9-5-16/h2-5,7-9,15,18H,6,10-14H2,1H3,(H,22,23)
InChIKeyPFTKJXRWSSKQTJ-UHFFFAOYSA-N
XLogP2.76
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-chlorothiophen-2-yl)-1-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide
CID 57144430
4-[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
CID 67109382
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
(E)-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 69245923
4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
CID 69027309
4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one
CID 173130608
N'-(2-methoxyethyl)-N'-methyl-N-pyridin-4-ylethane-1,2-diamine
CID 62844188
propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate
CID 16734336
(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377635
N-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 91081299
N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 59056663
[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate
CID 87827556

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide (CID 54186956) is 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide is COCCN(C1CCN(CCNc2ccncc2)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is PFTKJXRWSSKQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4S2/c1-29-14-13-25(31(27,28)15-7-17-2-3-19(21)30-17)18-6-11-24(20(18)26)12-10-23-16-4-8-22-9-5-16/h2-5,7-9,15,18H,6,10-14H2,1H3,(H,22,23).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide?
2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 485.03 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 54186956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).