[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C14H17N3O3S2 — CID 168682883

IUPAC[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESN#Cc1c(N2CC(CS(N)(=O)=O)CC2=O)sc2c1CCCC2
InChIInChI=1S/C14H17N3O3S2/c15-6-11-10-3-1-2-4-12(10)21-14(11)17-7-9(5-13(17)18)8-22(16,19)20/h9H,1-5,7-8H2,(H2,16,19,20)
InChIKeyPEFHMBZCELBUAV-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.14
Rot. Bonds3

About [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682883) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168682883
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESN#Cc1c(N2CC(CS(N)(=O)=O)CC2=O)sc2c1CCCC2
InChIInChI=1S/C14H17N3O3S2/c15-6-11-10-3-1-2-4-12(10)21-14(11)17-7-9(5-13(17)18)8-22(16,19)20/h9H,1-5,7-8H2,(H2,16,19,20)
InChIKeyPEFHMBZCELBUAV-UHFFFAOYSA-N
XLogP1.14
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719128
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 168505887
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168502566
[1-(2-cyanocyclopenten-1-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681812
2-(2-oxopyrrolidin-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 4287554
[1-(3-cyano-4,5-dimethylthiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676074
[1-(5-cyano-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681535
[1-(4-cyano-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682878
[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682303
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429
[1-(4,6-diamino-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683300

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168682883) is [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is N#Cc1c(N2CC(CS(N)(=O)=O)CC2=O)sc2c1CCCC2.
What is the InChIKey of [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is PEFHMBZCELBUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c15-6-11-10-3-1-2-4-12(10)21-14(11)17-7-9(5-13(17)18)8-22(16,19)20/h9H,1-5,7-8H2,(H2,16,19,20).
What are the key properties of [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 339.44 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).