2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C15H14N2OS — CID 168502566

IUPAC2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC#CC1CC(=O)N(c2sc3c(c2C#N)CCCC3)C1
InChIInChI=1S/C15H14N2OS/c1-2-10-7-14(18)17(9-10)15-12(8-16)11-5-3-4-6-13(11)19-15/h1,10H,3-7,9H2
InChIKeyFLPOVHOCVAZCNM-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.48
Rot. Bonds1

About 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168502566) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID168502566
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC#CC1CC(=O)N(c2sc3c(c2C#N)CCCC3)C1
InChIInChI=1S/C15H14N2OS/c1-2-10-7-14(18)17(9-10)15-12(8-16)11-5-3-4-6-13(11)19-15/h1,10H,3-7,9H2
InChIKeyFLPOVHOCVAZCNM-UHFFFAOYSA-N
XLogP2.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682883
2-(2-oxopyrrolidin-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 4287554
2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
CID 168502570
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502966
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
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-[(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
(6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 730367
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168502566) is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C#CC1CC(=O)N(c2sc3c(c2C#N)CCCC3)C1.
What is the InChIKey of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is FLPOVHOCVAZCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-2-10-7-14(18)17(9-10)15-12(8-16)11-5-3-4-6-13(11)19-15/h1,10H,3-7,9H2.
What are the key properties of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 270.36 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168502566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).