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

C40H30F2O8S7 — CID 89436367

IUPAC3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(F)sc1-c1ccc(-c2sc(-c3ccc(-c4cc(CCC(=O)O)c(-c5ccc(-c6sc(F)cc6CCC(=O)O)s5)s4)s3)cc2CCC(=O)O)s1
InChIInChI=1S/C40H30F2O8S7/c41-31-17-21(3-13-35(47)48)39(56-31)27-9-7-25(52-27)37-19(1-11-33(43)44)15-29(54-37)23-5-6-24(51-23)30-16-20(2-12-34(45)46)38(55-30)26-8-10-28(53-26)40-22(4-14-36(49)50)18-32(42)57-40/h5-10,15-18H,1-4,11-14H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeySHFPGVSFSMGGSH-UHFFFAOYSA-N
MW901.14 g/mol
LogP12.47
Rot. Bonds18

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

3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid (PubChem CID 89436367) has the molecular formula C40H30F2O8S7 and a molecular weight of 901.14 g/mol. Its IUPAC name is 3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid
PubChem CID89436367
Molecular FormulaC40H30F2O8S7
Molecular Weight901.14 g/mol
Exact Mass900.00
IUPAC Name3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(F)sc1-c1ccc(-c2sc(-c3ccc(-c4cc(CCC(=O)O)c(-c5ccc(-c6sc(F)cc6CCC(=O)O)s5)s4)s3)cc2CCC(=O)O)s1
InChIInChI=1S/C40H30F2O8S7/c41-31-17-21(3-13-35(47)48)39(56-31)27-9-7-25(52-27)37-19(1-11-33(43)44)15-29(54-37)23-5-6-24(51-23)30-16-20(2-12-34(45)46)38(55-30)26-8-10-28(53-26)40-22(4-14-36(49)50)18-32(42)57-40/h5-10,15-18H,1-4,11-14H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeySHFPGVSFSMGGSH-UHFFFAOYSA-N
XLogP12.47
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.14
LogP ≤ 512.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid (CID 89436367) is 3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid is O=C(O)CCc1cc(F)sc1-c1ccc(-c2sc(-c3ccc(-c4cc(CCC(=O)O)c(-c5ccc(-c6sc(F)cc6CCC(=O)O)s5)s4)s3)cc2CCC(=O)O)s1.
What is the InChIKey of 3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The InChIKey is SHFPGVSFSMGGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2O8S7/c41-31-17-21(3-13-35(47)48)39(56-31)27-9-7-25(52-27)37-19(1-11-33(43)44)15-29(54-37)23-5-6-24(51-23)30-16-20(2-12-34(45)46)38(55-30)26-8-10-28(53-26)40-22(4-14-36(49)50)18-32(42)57-40/h5-10,15-18H,1-4,11-14H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid has a molecular weight of 901.14 g/mol, XLogP of 12.47, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(2-carboxyethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid is sourced from PubChem (CID 89436367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).