2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C17H15ClN2O2S — CID 2870938

IUPAC2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)C3CC=C(Cl)CC3C2=O)sc2c1CCCC2
InChIInChI=1S/C17H15ClN2O2S/c18-9-5-6-11-12(7-9)16(22)20(15(11)21)17-13(8-19)10-3-1-2-4-14(10)23-17/h5,11-12H,1-4,6-7H2
InChIKeyXRYKWRWQSDKXKJ-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.52
Rot. Bonds1

About 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 2870938) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID2870938
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)C3CC=C(Cl)CC3C2=O)sc2c1CCCC2
InChIInChI=1S/C17H15ClN2O2S/c18-9-5-6-11-12(7-9)16(22)20(15(11)21)17-13(8-19)10-3-1-2-4-14(10)23-17/h5,11-12H,1-4,6-7H2
InChIKeyXRYKWRWQSDKXKJ-UHFFFAOYSA-N
XLogP3.52
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 2870938) is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N2C(=O)C3CC=C(Cl)CC3C2=O)sc2c1CCCC2.
What is the InChIKey of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is XRYKWRWQSDKXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c18-9-5-6-11-12(7-9)16(22)20(15(11)21)17-13(8-19)10-3-1-2-4-14(10)23-17/h5,11-12H,1-4,6-7H2.
What are the key properties of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 346.84 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 2870938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).