1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one

C24H26FN3O4S2 — CID 122508197

IUPAC1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCSCC3)ccc2=O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O4S2/c1-17-13-22(18(2)28(17)14-19-3-5-20(25)6-4-19)23(29)16-26-15-21(7-8-24(26)30)34(31,32)27-9-11-33-12-10-27/h3-8,13,15H,9-12,14,16H2,1-2H3
InChIKeyCQPVRNHGEKMJAU-UHFFFAOYSA-N
MW503.62 g/mol
LogP3.07
Rot. Bonds7

About 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one

1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one (PubChem CID 122508197) has the molecular formula C24H26FN3O4S2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one.

Molecular Properties

Compound Name1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one
PubChem CID122508197
Molecular FormulaC24H26FN3O4S2
Molecular Weight503.62 g/mol
Exact Mass503.13
IUPAC Name1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCSCC3)ccc2=O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O4S2/c1-17-13-22(18(2)28(17)14-19-3-5-20(25)6-4-19)23(29)16-26-15-21(7-8-24(26)30)34(31,32)27-9-11-33-12-10-27/h3-8,13,15H,9-12,14,16H2,1-2H3
InChIKeyCQPVRNHGEKMJAU-UHFFFAOYSA-N
XLogP3.07
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 16330352
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CID 4792343
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1-[2-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridin-2-one
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[2-Methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 2742674
1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 16260421
3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one?
The IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one (CID 122508197) is 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one.
What is the SMILES notation for 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one?
The canonical SMILES for 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one is Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCSCC3)ccc2=O)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one?
The InChIKey is CQPVRNHGEKMJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S2/c1-17-13-22(18(2)28(17)14-19-3-5-20(25)6-4-19)23(29)16-26-15-21(7-8-24(26)30)34(31,32)27-9-11-33-12-10-27/h3-8,13,15H,9-12,14,16H2,1-2H3.
What are the key properties of 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one?
1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one has a molecular weight of 503.62 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one is sourced from PubChem (CID 122508197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).