(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile

C13H7FN2OS — CID 166497987

IUPAC(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C)\C(=O)c2c(F)sc(C)c2\1
InChIInChI=1S/C13H7FN2OS/c1-4-7-10(8(5-15)16-3)9-6(2)18-13(14)11(9)12(7)17/h4H,1-2H3/b7-4-,10-8+
InChIKeyLUXIOBAREMHSON-WIXOJMCHSA-N
MW258.28 g/mol
LogP3.49
Rot. Bonds

About (2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile (PubChem CID 166497987) has the molecular formula C13H7FN2OS and a molecular weight of 258.28 g/mol. Its IUPAC name is (2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
PubChem CID166497987
Molecular FormulaC13H7FN2OS
Molecular Weight258.28 g/mol
Exact Mass258.03
IUPAC Name(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C)\C(=O)c2c(F)sc(C)c2\1
InChIInChI=1S/C13H7FN2OS/c1-4-7-10(8(5-15)16-3)9-6(2)18-13(14)11(9)12(7)17/h4H,1-2H3/b7-4-,10-8+
InChIKeyLUXIOBAREMHSON-WIXOJMCHSA-N
XLogP3.49
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.49
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

2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile
CID 163952854
(2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
CID 166498001
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
CID 140830387
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
CID 155625770
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
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
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
2-[(2Z)-2-[[15-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-sulfanylideneinden-1-ylidene]propanedinitrile
CID 148634809
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile
CID 166509016

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile (CID 166497987) is (2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\C)\C(=O)c2c(F)sc(C)c2\1.
What is the InChIKey of (2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile?
The InChIKey is LUXIOBAREMHSON-WIXOJMCHSA-N. The full InChI is InChI=1S/C13H7FN2OS/c1-4-7-10(8(5-15)16-3)9-6(2)18-13(14)11(9)12(7)17/h4H,1-2H3/b7-4-,10-8+.
What are the key properties of (2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile has a molecular weight of 258.28 g/mol, XLogP of 3.49, 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-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 166497987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).