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

C14H7F3N2OS — CID 166498001

IUPAC(2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C)\C(=O)c2sc(C(F)(F)F)c(C)c2\1
InChIInChI=1S/C14H7F3N2OS/c1-4-7-10(8(5-18)19-3)9-6(2)13(14(15,16)17)21-12(9)11(7)20/h4H,1-2H3/b7-4-,10-8+
InChIKeyXCEZKQVLXHKWJY-WIXOJMCHSA-N
MW308.28 g/mol
LogP4.37
Rot. Bonds

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

(2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 166498001) 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-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
PubChem CID166498001
Molecular FormulaC14H7F3N2OS
Molecular Weight308.28 g/mol
Exact Mass308.02
IUPAC Name(2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C)\C(=O)c2sc(C(F)(F)F)c(C)c2\1
InChIInChI=1S/C14H7F3N2OS/c1-4-7-10(8(5-18)19-3)9-6(2)13(14(15,16)17)21-12(9)11(7)20/h4H,1-2H3/b7-4-,10-8+
InChIKeyXCEZKQVLXHKWJY-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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Related Compounds

(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
CID 166497987
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
CID 155625770
2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile
CID 163952854
2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione
CID 159535701
(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
CID 140830387
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
2-[(2Z)-2-[[10-[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 166504593
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile
CID 158460038
(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile
CID 140854354

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile (CID 166498001) is (2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\C)\C(=O)c2sc(C(F)(F)F)c(C)c2\1.
What is the InChIKey of (2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is XCEZKQVLXHKWJY-WIXOJMCHSA-N. The full InChI is InChI=1S/C14H7F3N2OS/c1-4-7-10(8(5-18)19-3)9-6(2)13(14(15,16)17)21-12(9)11(7)20/h4H,1-2H3/b7-4-,10-8+.
What are the key properties of (2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-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-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 166498001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).