(1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol

C26H18O2S4 — CID 155359471

IUPAC(1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol
SMILESS/C=C\C=C\C1=CC(=C2C=C(c3cccs3)OC(c3cccs3)=C2)C=C(c2cccs2)O1
InChIInChI=1S/C26H18O2S4/c29-10-2-1-6-20-14-18(15-21(27-20)24-7-3-11-30-24)19-16-22(25-8-4-12-31-25)28-23(17-19)26-9-5-13-32-26/h1-17,29H/b6-1+,10-2-
InChIKeyIQTFEJBAVPVGGF-BHRIMUJLSA-N
MW490.70 g/mol
LogP8.53
Rot. Bonds5

About (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol

(1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol (PubChem CID 155359471) has the molecular formula C26H18O2S4 and a molecular weight of 490.70 g/mol. Its IUPAC name is (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol
PubChem CID155359471
Molecular FormulaC26H18O2S4
Molecular Weight490.70 g/mol
Exact Mass490.02
IUPAC Name(1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol
SMILESS/C=C\C=C\C1=CC(=C2C=C(c3cccs3)OC(c3cccs3)=C2)C=C(c2cccs2)O1
InChIInChI=1S/C26H18O2S4/c29-10-2-1-6-20-14-18(15-21(27-20)24-7-3-11-30-24)19-16-22(25-8-4-12-31-25)28-23(17-19)26-9-5-13-32-26/h1-17,29H/b6-1+,10-2-
InChIKeyIQTFEJBAVPVGGF-BHRIMUJLSA-N
XLogP8.53
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol with MolForge

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Related Compounds

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CID 126059496
3-thiophen-2-ylfuran-2,5-dione
CID 2764270
4-ethyl-3-methyl-6-thiophen-2-yl-2H-pyran
CID 166897198
thiophene;2-thiophen-2-ylthiophene
CID 158809122
2-thiophen-2-yl-5-(5-thiophen-2-ylfuran-2-yl)furan
CID 102347671
4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium
CID 140811325
but-1-yne;2-thiophen-2-ylthiophene
CID 174755152
2,5-dithiophen-2-ylthiophene-3,4-dithiol
CID 101208801
5-methyl-2-thiophen-2-yl-4H-thiopyran
CID 142318678
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 40800258
2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile
CID 4780188

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol (CID 155359471) is (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol is S/C=C\C=C\C1=CC(=C2C=C(c3cccs3)OC(c3cccs3)=C2)C=C(c2cccs2)O1.
What is the InChIKey of (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol?
The InChIKey is IQTFEJBAVPVGGF-BHRIMUJLSA-N. The full InChI is InChI=1S/C26H18O2S4/c29-10-2-1-6-20-14-18(15-21(27-20)24-7-3-11-30-24)19-16-22(25-8-4-12-31-25)28-23(17-19)26-9-5-13-32-26/h1-17,29H/b6-1+,10-2-.
What are the key properties of (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol?
(1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol has a molecular weight of 490.70 g/mol, XLogP of 8.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol is sourced from PubChem (CID 155359471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).