2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

C47H62O9S5 — CID 100934245

IUPAC2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
SMILESCCCCCCc1c(-c2ccc(-c3ccc(C(C)=O)s3)s2)sc(-c2ccc(-c3ccc(C(=O)OCCOCCOCCOCCOCCOCCO)s3)s2)c1CCCCCC
InChIInChI=1S/C47H62O9S5/c1-4-6-8-10-12-35-36(13-11-9-7-5-2)46(61-45(35)42-19-16-39(58-42)38-15-14-37(57-38)34(3)49)43-20-17-40(59-43)41-18-21-44(60-41)47(50)56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-48/h14-21,48H,4-13,22-33H2,1-3H3
InChIKeyCITLUQIYXCLMIR-UHFFFAOYSA-N
MW931.34 g/mol
LogP12.34
Rot. Bonds33

About 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (PubChem CID 100934245) has the molecular formula C47H62O9S5 and a molecular weight of 931.34 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
PubChem CID100934245
Molecular FormulaC47H62O9S5
Molecular Weight931.34 g/mol
Exact Mass930.30
IUPAC Name2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
SMILESCCCCCCc1c(-c2ccc(-c3ccc(C(C)=O)s3)s2)sc(-c2ccc(-c3ccc(C(=O)OCCOCCOCCOCCOCCOCCO)s3)s2)c1CCCCCC
InChIInChI=1S/C47H62O9S5/c1-4-6-8-10-12-35-36(13-11-9-7-5-2)46(61-45(35)42-19-16-39(58-42)38-15-14-37(57-38)34(3)49)43-20-17-40(59-43)41-18-21-44(60-41)47(50)56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-48/h14-21,48H,4-13,22-33H2,1-3H3
InChIKeyCITLUQIYXCLMIR-UHFFFAOYSA-N
XLogP12.34
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.34
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 58978180
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 153302217
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
3-hydroxypropyl 5-propylthiophene-2-carboxylate
CID 139420847
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 100915357
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The IUPAC name of 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (CID 100934245) is 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The canonical SMILES for 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is CCCCCCc1c(-c2ccc(-c3ccc(C(C)=O)s3)s2)sc(-c2ccc(-c3ccc(C(=O)OCCOCCOCCOCCOCCOCCO)s3)s2)c1CCCCCC.
What is the InChIKey of 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The InChIKey is CITLUQIYXCLMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62O9S5/c1-4-6-8-10-12-35-36(13-11-9-7-5-2)46(61-45(35)42-19-16-39(58-42)38-15-14-37(57-38)34(3)49)43-20-17-40(59-43)41-18-21-44(60-41)47(50)56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-48/h14-21,48H,4-13,22-33H2,1-3H3.
What are the key properties of 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate has a molecular weight of 931.34 g/mol, XLogP of 12.34, 33 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-[5-[5-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 100934245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).