2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile

C22H20N2O2S2 — CID 72548276

IUPAC2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile
SMILESCCCCCCc1ccc(-c2ccc(-c3c(C#N)cc(O)c(O)c3C#N)s2)s1
InChIInChI=1S/C22H20N2O2S2/c1-2-3-4-5-6-15-7-8-18(27-15)19-9-10-20(28-19)21-14(12-23)11-17(25)22(26)16(21)13-24/h7-11,25-26H,2-6H2,1H3
InChIKeyMDWWLIZJNHAPOY-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.42
Rot. Bonds7

About 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile

2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile (PubChem CID 72548276) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile
PubChem CID72548276
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile
SMILESCCCCCCc1ccc(-c2ccc(-c3c(C#N)cc(O)c(O)c3C#N)s2)s1
InChIInChI=1S/C22H20N2O2S2/c1-2-3-4-5-6-15-7-8-18(27-15)19-9-10-20(28-19)21-14(12-23)11-17(25)22(26)16(21)13-24/h7-11,25-26H,2-6H2,1H3
InChIKeyMDWWLIZJNHAPOY-UHFFFAOYSA-N
XLogP6.42
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile
CID 72547802
2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 101482940
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967
2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 101379220
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-diheptylthiophene
CID 607114
2-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2-[2-[2-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane
CID 24744764
2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
CID 90074433

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The IUPAC name of 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile (CID 72548276) is 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile is CCCCCCc1ccc(-c2ccc(-c3c(C#N)cc(O)c(O)c3C#N)s2)s1.
What is the InChIKey of 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The InChIKey is MDWWLIZJNHAPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-2-3-4-5-6-15-7-8-18(27-15)19-9-10-20(28-19)21-14(12-23)11-17(25)22(26)16(21)13-24/h7-11,25-26H,2-6H2,1H3.
What are the key properties of 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile?
2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile has a molecular weight of 408.55 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 72548276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).