2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile

C14H4F6N2OS — CID 163550494

IUPAC2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile
SMILESC/C=C1/C(=O)c2c(C(F)(F)F)sc(C(F)(F)F)c2C1=C(C#N)C#N
InChIInChI=1S/C14H4F6N2OS/c1-2-6-7(5(3-21)4-22)8-9(10(6)23)12(14(18,19)20)24-11(8)13(15,16)17/h2H,1H3/b6-2+
InChIKeyFIQQOVWDBUEZQJ-QHHAFSJGSA-N
MW362.25 g/mol
LogP4.73
Rot. Bonds

About 2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile

2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile (PubChem CID 163550494) has the molecular formula C14H4F6N2OS and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile
PubChem CID163550494
Molecular FormulaC14H4F6N2OS
Molecular Weight362.25 g/mol
Exact Mass361.99
IUPAC Name2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile
SMILESC/C=C1/C(=O)c2c(C(F)(F)F)sc(C(F)(F)F)c2C1=C(C#N)C#N
InChIInChI=1S/C14H4F6N2OS/c1-2-6-7(5(3-21)4-22)8-9(10(6)23)12(14(18,19)20)24-11(8)13(15,16)17/h2H,1H3/b6-2+
InChIKeyFIQQOVWDBUEZQJ-QHHAFSJGSA-N
XLogP4.73
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.73
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-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile (CID 163550494) is 2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile is C/C=C1/C(=O)c2c(C(F)(F)F)sc(C(F)(F)F)c2C1=C(C#N)C#N.
What is the InChIKey of 2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile?
The InChIKey is FIQQOVWDBUEZQJ-QHHAFSJGSA-N. The full InChI is InChI=1S/C14H4F6N2OS/c1-2-6-7(5(3-21)4-22)8-9(10(6)23)12(14(18,19)20)24-11(8)13(15,16)17/h2H,1H3/b6-2+.
What are the key properties of 2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile?
2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile has a molecular weight of 362.25 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile is sourced from PubChem (CID 163550494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).