2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile

C14H10N2OS — CID 155267952

IUPAC2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile
SMILESCC(C)=C1C(=O)c2c(C)csc2C1=C(C#N)C#N
InChIInChI=1S/C14H10N2OS/c1-7(2)10-12(9(4-15)5-16)14-11(13(10)17)8(3)6-18-14/h6H,1-3H3
InChIKeyBVZOIPYASSJGOH-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.39
Rot. Bonds

About 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile

2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile (PubChem CID 155267952) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile
PubChem CID155267952
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile
SMILESCC(C)=C1C(=O)c2c(C)csc2C1=C(C#N)C#N
InChIInChI=1S/C14H10N2OS/c1-7(2)10-12(9(4-15)5-16)14-11(13(10)17)8(3)6-18-14/h6H,1-3H3
InChIKeyBVZOIPYASSJGOH-UHFFFAOYSA-N
XLogP3.39
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile?
The IUPAC name of 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile (CID 155267952) is 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile is CC(C)=C1C(=O)c2c(C)csc2C1=C(C#N)C#N.
What is the InChIKey of 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile?
The InChIKey is BVZOIPYASSJGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c1-7(2)10-12(9(4-15)5-16)14-11(13(10)17)8(3)6-18-14/h6H,1-3H3.
What are the key properties of 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile?
2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile has a molecular weight of 254.31 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile is sourced from PubChem (CID 155267952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).