2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile

C16H15ClN2O2S — CID 69266122

IUPAC2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C4)S2(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C16H15ClN2O2S/c1-9-14(5-4-12(7-18)15(9)17)19-8-13-10-2-3-11(6-10)16(13)22(19,20)21/h2-5,10-11,13,16H,6,8H2,1H3/t10-,11+,13-,16+/m0/s1
InChIKeyCWYIQLJYVHJVHZ-NGOBNIPXSA-N
MW334.83 g/mol
LogP2.86
Rot. Bonds1

About 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile

2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile (PubChem CID 69266122) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile
PubChem CID69266122
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C4)S2(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C16H15ClN2O2S/c1-9-14(5-4-12(7-18)15(9)17)19-8-13-10-2-3-11(6-10)16(13)22(19,20)21/h2-5,10-11,13,16H,6,8H2,1H3/t10-,11+,13-,16+/m0/s1
InChIKeyCWYIQLJYVHJVHZ-NGOBNIPXSA-N
XLogP2.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile 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-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile (CID 69266122) is 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile is Cc1c(N2C[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C4)S2(=O)=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile?
The InChIKey is CWYIQLJYVHJVHZ-NGOBNIPXSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-9-14(5-4-12(7-18)15(9)17)19-8-13-10-2-3-11(6-10)16(13)22(19,20)21/h2-5,10-11,13,16H,6,8H2,1H3/t10-,11+,13-,16+/m0/s1.
What are the key properties of 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile?
2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile has a molecular weight of 334.83 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 69266122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).