5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid

C22H22O5S2 — CID 102186946

IUPAC5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OCCCCCCc2ccsc2-c2cccs2)cc(C(=O)O)c1
InChIInChI=1S/C22H22O5S2/c23-21(24)16-12-17(22(25)26)14-18(13-16)27-9-4-2-1-3-6-15-8-11-29-20(15)19-7-5-10-28-19/h5,7-8,10-14H,1-4,6,9H2,(H,23,24)(H,25,26)
InChIKeyHVQYXNFWLJYDNN-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.05
Rot. Bonds11

About 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid

5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid (PubChem CID 102186946) has the molecular formula C22H22O5S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid
PubChem CID102186946
Molecular FormulaC22H22O5S2
Molecular Weight430.55 g/mol
Exact Mass430.09
IUPAC Name5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OCCCCCCc2ccsc2-c2cccs2)cc(C(=O)O)c1
InChIInChI=1S/C22H22O5S2/c23-21(24)16-12-17(22(25)26)14-18(13-16)27-9-4-2-1-3-6-15-8-11-29-20(15)19-7-5-10-28-19/h5,7-8,10-14H,1-4,6,9H2,(H,23,24)(H,25,26)
InChIKeyHVQYXNFWLJYDNN-UHFFFAOYSA-N
XLogP6.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-diphenyl-5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxamide
CID 102186947
3-[6-(4-methoxyphenoxy)hexyl]-2-thiophen-2-ylthiophene
CID 86247160
2-thiophen-2-yl-3-[5-[2-[2-[2-[2-[5-(2-thiophen-2-ylthiophen-3-yl)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]thiophene
CID 100949175
3-(9-fluorononyl)-2-thiophen-2-ylthiophene
CID 155899382
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
CID 102321827
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
3-propyl-2-thiophen-2-ylthiophene
CID 69104145
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
3,5-dimethoxy-4-thiophen-2-ylbenzoic acid
CID 16768733
5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid
CID 143466097
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid (CID 102186946) is 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(OCCCCCCc2ccsc2-c2cccs2)cc(C(=O)O)c1.
What is the InChIKey of 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is HVQYXNFWLJYDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S2/c23-21(24)16-12-17(22(25)26)14-18(13-16)27-9-4-2-1-3-6-15-8-11-29-20(15)19-7-5-10-28-19/h5,7-8,10-14H,1-4,6,9H2,(H,23,24)(H,25,26).
What are the key properties of 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid?
5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-thiophen-2-ylthiophen-3-yl)hexoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 102186946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).