[5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol

C22H20O2S4 — CID 139887901

IUPAC[5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol
SMILESCc1c(/C=C/c2sc(-c3cccs3)c(CO)c2C)sc(-c2cccs2)c1CO
InChIInChI=1S/C22H20O2S4/c1-13-15(11-23)21(19-5-3-9-25-19)27-17(13)7-8-18-14(2)16(12-24)22(28-18)20-6-4-10-26-20/h3-10,23-24H,11-12H2,1-2H3/b8-7+
InChIKeyCPMYTXOFLXPWJM-BQYQJAHWSA-N
MW444.67 g/mol
LogP7.04
Rot. Bonds6

About [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol

[5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol (PubChem CID 139887901) has the molecular formula C22H20O2S4 and a molecular weight of 444.67 g/mol. Its IUPAC name is [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol.

Molecular Properties

Compound Name[5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol
PubChem CID139887901
Molecular FormulaC22H20O2S4
Molecular Weight444.67 g/mol
Exact Mass444.03
IUPAC Name[5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol
SMILESCc1c(/C=C/c2sc(-c3cccs3)c(CO)c2C)sc(-c2cccs2)c1CO
InChIInChI=1S/C22H20O2S4/c1-13-15(11-23)21(19-5-3-9-25-19)27-17(13)7-8-18-14(2)16(12-24)22(28-18)20-6-4-10-26-20/h3-10,23-24H,11-12H2,1-2H3/b8-7+
InChIKeyCPMYTXOFLXPWJM-BQYQJAHWSA-N
XLogP7.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol?
The IUPAC name of [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol (CID 139887901) is [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol.
What is the SMILES notation for [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol?
The canonical SMILES for [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol is Cc1c(/C=C/c2sc(-c3cccs3)c(CO)c2C)sc(-c2cccs2)c1CO.
What is the InChIKey of [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol?
The InChIKey is CPMYTXOFLXPWJM-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H20O2S4/c1-13-15(11-23)21(19-5-3-9-25-19)27-17(13)7-8-18-14(2)16(12-24)22(28-18)20-6-4-10-26-20/h3-10,23-24H,11-12H2,1-2H3/b8-7+.
What are the key properties of [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol?
[5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol has a molecular weight of 444.67 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-[4-(hydroxymethyl)-3-methyl-5-thiophen-2-ylthiophen-2-yl]ethenyl]-4-methyl-2-thiophen-2-ylthiophen-3-yl]methanol is sourced from PubChem (CID 139887901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).