1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide

C13H15N3O3S2 — CID 168719128

IUPAC1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide
SMILESN#Cc1c(N2CC(S(N)(=O)=O)CC2=O)sc2c1CCCC2
InChIInChI=1S/C13H15N3O3S2/c14-6-10-9-3-1-2-4-11(9)20-13(10)16-7-8(5-12(16)17)21(15,18)19/h8H,1-5,7H2,(H2,15,18,19)
InChIKeyGQVMDALOAOFHPA-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.89
Rot. Bonds2

About 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide

1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168719128) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide
PubChem CID168719128
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide
SMILESN#Cc1c(N2CC(S(N)(=O)=O)CC2=O)sc2c1CCCC2
InChIInChI=1S/C13H15N3O3S2/c14-6-10-9-3-1-2-4-11(9)20-13(10)16-7-8(5-12(16)17)21(15,18)19/h8H,1-5,7H2,(H2,15,18,19)
InChIKeyGQVMDALOAOFHPA-UHFFFAOYSA-N
XLogP0.89
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.89
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-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682883
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168502566
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 168505887
2-(2-oxopyrrolidin-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 4287554
2-[(1R,2R,3R,7R,8R,9R,10S,14R)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301202
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717734
2-[(1S,2R,3R,7R,8R,9R,10S,14S)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301205
2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 98292847
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
1-(3-bromo-5-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168719230
1-(3-cyano-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711935
(6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 730367

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide (CID 168719128) is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide is N#Cc1c(N2CC(S(N)(=O)=O)CC2=O)sc2c1CCCC2.
What is the InChIKey of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is GQVMDALOAOFHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c14-6-10-9-3-1-2-4-11(9)20-13(10)16-7-8(5-12(16)17)21(15,18)19/h8H,1-5,7H2,(H2,15,18,19).
What are the key properties of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide?
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 325.42 g/mol, XLogP of 0.89, 2 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-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168719128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).