3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid

C42H32O8S5 — CID 71231198

IUPAC3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc(-c3ccc(CC(=O)O)cc3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(CC(=O)O)cc4)s3)cc2CCC(=O)O)s1
InChIInChI=1S/C42H32O8S5/c43-37(44)17-9-27-21-35(31-13-11-29(51-31)25-5-1-23(2-6-25)19-39(47)48)54-41(27)33-15-16-34(53-33)42-28(10-18-38(45)46)22-36(55-42)32-14-12-30(52-32)26-7-3-24(4-8-26)20-40(49)50/h1-8,11-16,21-22H,9-10,17-20H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyRPGNDOBXJOPOFX-UHFFFAOYSA-N
MW825.05 g/mol
LogP11.28
Rot. Bonds16

About 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid

3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid (PubChem CID 71231198) has the molecular formula C42H32O8S5 and a molecular weight of 825.05 g/mol. Its IUPAC name is 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid
PubChem CID71231198
Molecular FormulaC42H32O8S5
Molecular Weight825.05 g/mol
Exact Mass824.07
IUPAC Name3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc(-c3ccc(CC(=O)O)cc3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(CC(=O)O)cc4)s3)cc2CCC(=O)O)s1
InChIInChI=1S/C42H32O8S5/c43-37(44)17-9-27-21-35(31-13-11-29(51-31)25-5-1-23(2-6-25)19-39(47)48)54-41(27)33-15-16-34(53-33)42-28(10-18-38(45)46)22-36(55-42)32-14-12-30(52-32)26-7-3-24(4-8-26)20-40(49)50/h1-8,11-16,21-22H,9-10,17-20H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyRPGNDOBXJOPOFX-UHFFFAOYSA-N
XLogP11.28
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.05
LogP ≤ 511.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid with MolForge

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Related Compounds

4-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 71231222
3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid
CID 121380623
2-[5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
CID 90139417
2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid
CID 121380597
3-[2-[5-[3-(2-carboxyethyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]propanoic acid
CID 121380606
2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid
CID 144508779
2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid
CID 71231168
2-[2-[5-[3-(carboxymethyl)-5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-(fluoromethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
CID 89436432
2-[2-[5-[3-(carboxymethyl)-5-thiophen-2-ylthiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid
CID 45254028
2-[2-[5-[3-methyl-5-(5-pyridin-3-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(5-pyridin-3-ylthiophen-2-yl)thiophen-3-yl]acetic acid
CID 90139412
2-[2-(5-chlorothiophen-2-yl)-5-(4-fluorophenyl)thiophen-3-yl]acetic acid
CID 142689227
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The IUPAC name of 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid (CID 71231198) is 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid is O=C(O)CCc1cc(-c2ccc(-c3ccc(CC(=O)O)cc3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(CC(=O)O)cc4)s3)cc2CCC(=O)O)s1.
What is the InChIKey of 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The InChIKey is RPGNDOBXJOPOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O8S5/c43-37(44)17-9-27-21-35(31-13-11-29(51-31)25-5-1-23(2-6-25)19-39(47)48)54-41(27)33-15-16-34(53-33)42-28(10-18-38(45)46)22-36(55-42)32-14-12-30(52-32)26-7-3-24(4-8-26)20-40(49)50/h1-8,11-16,21-22H,9-10,17-20H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid has a molecular weight of 825.05 g/mol, XLogP of 11.28, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid is sourced from PubChem (CID 71231198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).