(2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile

C14H7F3N2OS — CID 166497974

IUPAC(2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C)\C(=O)c2c\1sc(C(F)(F)F)c2C
InChIInChI=1S/C14H7F3N2OS/c1-4-7-10(8(5-18)19-3)12-9(11(7)20)6(2)13(21-12)14(15,16)17/h4H,1-2H3/b7-4-,10-8+
InChIKeyBKEDYWQUACQRFA-WIXOJMCHSA-N
MW308.28 g/mol
LogP4.37
Rot. Bonds

About (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile (PubChem CID 166497974) has the molecular formula C14H7F3N2OS and a molecular weight of 308.28 g/mol. Its IUPAC name is (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile
PubChem CID166497974
Molecular FormulaC14H7F3N2OS
Molecular Weight308.28 g/mol
Exact Mass308.02
IUPAC Name(2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C)\C(=O)c2c\1sc(C(F)(F)F)c2C
InChIInChI=1S/C14H7F3N2OS/c1-4-7-10(8(5-18)19-3)12-9(11(7)20)6(2)13(21-12)14(15,16)17/h4H,1-2H3/b7-4-,10-8+
InChIKeyBKEDYWQUACQRFA-WIXOJMCHSA-N
XLogP4.37
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile (CID 166497974) is (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\C)\C(=O)c2c\1sc(C(F)(F)F)c2C.
What is the InChIKey of (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile?
The InChIKey is BKEDYWQUACQRFA-WIXOJMCHSA-N. The full InChI is InChI=1S/C14H7F3N2OS/c1-4-7-10(8(5-18)19-3)12-9(11(7)20)6(2)13(21-12)14(15,16)17/h4H,1-2H3/b7-4-,10-8+.
What are the key properties of (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile has a molecular weight of 308.28 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 166497974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).