3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione

C26H18O2S2 — CID 102082552

IUPAC3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1sc(-c2ccccc2)cc1-c1c(-c2cc(-c3ccccc3)sc2C)c(=O)c1=O
InChIInChI=1S/C26H18O2S2/c1-15-19(13-21(29-15)17-9-5-3-6-10-17)23-24(26(28)25(23)27)20-14-22(30-16(20)2)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyZBMCRSKUCTVJFY-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.69
Rot. Bonds4

About 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione

3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 102082552) has the molecular formula C26H18O2S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID102082552
Molecular FormulaC26H18O2S2
Molecular Weight426.56 g/mol
Exact Mass426.07
IUPAC Name3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1sc(-c2ccccc2)cc1-c1c(-c2cc(-c3ccccc3)sc2C)c(=O)c1=O
InChIInChI=1S/C26H18O2S2/c1-15-19(13-21(29-15)17-9-5-3-6-10-17)23-24(26(28)25(23)27)20-14-22(30-16(20)2)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyZBMCRSKUCTVJFY-UHFFFAOYSA-N
XLogP6.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione (CID 102082552) is 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione is Cc1sc(-c2ccccc2)cc1-c1c(-c2cc(-c3ccccc3)sc2C)c(=O)c1=O.
What is the InChIKey of 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is ZBMCRSKUCTVJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O2S2/c1-15-19(13-21(29-15)17-9-5-3-6-10-17)23-24(26(28)25(23)27)20-14-22(30-16(20)2)18-11-7-4-8-12-18/h3-14H,1-2H3.
What are the key properties of 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione?
3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 426.56 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-methyl-5-phenylthiophen-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 102082552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).