[1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H13FN2O3S2 — CID 168676074

IUPAC[1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1sc(N2CC(CS(=O)(=O)F)CC2=O)c(C#N)c1C
InChIInChI=1S/C12H13FN2O3S2/c1-7-8(2)19-12(10(7)4-14)15-5-9(3-11(15)16)6-20(13,17)18/h9H,3,5-6H2,1-2H3
InChIKeyABOUBDXEAQTPMG-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.89
Rot. Bonds3

About [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676074) has the molecular formula C12H13FN2O3S2 and a molecular weight of 316.38 g/mol. Its IUPAC name is [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676074
Molecular FormulaC12H13FN2O3S2
Molecular Weight316.38 g/mol
Exact Mass316.04
IUPAC Name[1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1sc(N2CC(CS(=O)(=O)F)CC2=O)c(C#N)c1C
InChIInChI=1S/C12H13FN2O3S2/c1-7-8(2)19-12(10(7)4-14)15-5-9(3-11(15)16)6-20(13,17)18/h9H,3,5-6H2,1-2H3
InChIKeyABOUBDXEAQTPMG-UHFFFAOYSA-N
XLogP1.89
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-cyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676196
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
[1-(5-cyano-2-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676055
[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677255
[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682883
[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676795
[1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676065
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676738
[1-(4-cyano-1,3-dimethylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681764
[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677282
3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 168675866
[5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675297

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676074) is [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cc1sc(N2CC(CS(=O)(=O)F)CC2=O)c(C#N)c1C.
What is the InChIKey of [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is ABOUBDXEAQTPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S2/c1-7-8(2)19-12(10(7)4-14)15-5-9(3-11(15)16)6-20(13,17)18/h9H,3,5-6H2,1-2H3.
What are the key properties of [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 316.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).