1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine

C14H13FN4O4S3 — CID 142892047

IUPAC1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine
SMILESO=C1C(N(S)S(=O)(O)=S)CCN1c1ccc(-n2ccncc2=O)cc1F
InChIInChI=1S/C14H13FN4O4S3/c15-10-7-9(17-6-4-16-8-13(17)20)1-2-11(10)18-5-3-12(14(18)21)19(24)26(22,23)25/h1-2,4,6-8,12,24H,3,5H2,(H,22,23,25)
InChIKeyJEXKGGRIKLVYAY-UHFFFAOYSA-N
MW416.48 g/mol
LogP0.76
Rot. Bonds4

About 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine

1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine (PubChem CID 142892047) has the molecular formula C14H13FN4O4S3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine.

Molecular Properties

Compound Name1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine
PubChem CID142892047
Molecular FormulaC14H13FN4O4S3
Molecular Weight416.48 g/mol
Exact Mass416.01
IUPAC Name1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine
SMILESO=C1C(N(S)S(=O)(O)=S)CCN1c1ccc(-n2ccncc2=O)cc1F
InChIInChI=1S/C14H13FN4O4S3/c15-10-7-9(17-6-4-16-8-13(17)20)1-2-11(10)18-5-3-12(14(18)21)19(24)26(22,23)25/h1-2,4,6-8,12,24H,3,5H2,(H,22,23,25)
InChIKeyJEXKGGRIKLVYAY-UHFFFAOYSA-N
XLogP0.76
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopyrrolidin-3-yl]-hydroxysulfonothioylamino] hypoiodite
CID 142892103
N-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-N-methylmethanesulfonamide
CID 58778144
3-amino-1-[2-fluoro-4-(2-propylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 142974599
1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-4-hydroxycyclopentane-1,3-dicarboxamide
CID 68685877
[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[2-fluoro-4-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]amino] formate
CID 87679672
1-(4-chloro-3-fluorophenyl)-3-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-2-one
CID 84594888
[(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid
CID 90774992
2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 90994620
(4S)-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 71220095
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 10009640
(3R)-1-(2-fluorophenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]pyrrolidin-2-one
CID 95623647
1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopiperidine-3-carboxamide
CID 21071195

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine?
The IUPAC name of 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine (CID 142892047) is 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine.
What is the SMILES notation for 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine?
The canonical SMILES for 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine is O=C1C(N(S)S(=O)(O)=S)CCN1c1ccc(-n2ccncc2=O)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine?
The InChIKey is JEXKGGRIKLVYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O4S3/c15-10-7-9(17-6-4-16-8-13(17)20)1-2-11(10)18-5-3-12(14(18)21)19(24)26(22,23)25/h1-2,4,6-8,12,24H,3,5H2,(H,22,23,25).
What are the key properties of 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine?
1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine has a molecular weight of 416.48 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[3-[hydroxysulfonothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2-oxopyrazine is sourced from PubChem (CID 142892047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).