2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile

C16H13BrF2N2OS — CID 53475246

IUPAC2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile
SMILESCCCCCCc1c(Br)sc2c1C(=O)C(F)(F)C2=C(C#N)C#N
InChIInChI=1S/C16H13BrF2N2OS/c1-2-3-4-5-6-10-11-13(23-15(10)17)12(9(7-20)8-21)16(18,19)14(11)22/h2-6H2,1H3
InChIKeyHKOIAHHASZSUIF-UHFFFAOYSA-N
MW399.26 g/mol
LogP5.27
Rot. Bonds5

About 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile

2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile (PubChem CID 53475246) has the molecular formula C16H13BrF2N2OS and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile
PubChem CID53475246
Molecular FormulaC16H13BrF2N2OS
Molecular Weight399.26 g/mol
Exact Mass397.99
IUPAC Name2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile
SMILESCCCCCCc1c(Br)sc2c1C(=O)C(F)(F)C2=C(C#N)C#N
InChIInChI=1S/C16H13BrF2N2OS/c1-2-3-4-5-6-10-11-13(23-15(10)17)12(9(7-20)8-21)16(18,19)14(11)22/h2-6H2,1H3
InChIKeyHKOIAHHASZSUIF-UHFFFAOYSA-N
XLogP5.27
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.26
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
CID 101202538
2,5-dibromo-3,4-didecylthiophene
CID 59856343
2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile
CID 102508669
2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88955329
2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
CID 102371903
1,3-dibromo-5,7-dioctylthieno[3,4-f][2]benzothiole-4,8-dione
CID 132965993
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88955319
2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile
CID 71623557
2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
CID 126552318
4,5-dioctyl-1,2-thiazol-3-one
CID 141215517
2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile
CID 89208290

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile?
The IUPAC name of 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile (CID 53475246) is 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile is CCCCCCc1c(Br)sc2c1C(=O)C(F)(F)C2=C(C#N)C#N.
What is the InChIKey of 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile?
The InChIKey is HKOIAHHASZSUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2OS/c1-2-3-4-5-6-10-11-13(23-15(10)17)12(9(7-20)8-21)16(18,19)14(11)22/h2-6H2,1H3.
What are the key properties of 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile?
2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile has a molecular weight of 399.26 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5,5-difluoro-3-hexyl-4-oxocyclopenta[b]thiophen-6-ylidene)propanedinitrile is sourced from PubChem (CID 53475246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).