2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid

C28H19FO4S3 — CID 89436396

IUPAC2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccccc2)sc1-c1cc(F)c(-c2sc(-c3ccccc3)cc2CC(=O)O)s1
InChIInChI=1S/C28H19FO4S3/c29-20-15-23(26-18(13-24(30)31)11-21(34-26)16-7-3-1-4-8-16)36-28(20)27-19(14-25(32)33)12-22(35-27)17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H,30,31)(H,32,33)
InChIKeyKRMUDAVXCXCEAZ-UHFFFAOYSA-N
MW534.66 g/mol
LogP7.93
Rot. Bonds8

About 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid

2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid (PubChem CID 89436396) has the molecular formula C28H19FO4S3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid
PubChem CID89436396
Molecular FormulaC28H19FO4S3
Molecular Weight534.66 g/mol
Exact Mass534.04
IUPAC Name2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccccc2)sc1-c1cc(F)c(-c2sc(-c3ccccc3)cc2CC(=O)O)s1
InChIInChI=1S/C28H19FO4S3/c29-20-15-23(26-18(13-24(30)31)11-21(34-26)16-7-3-1-4-8-16)36-28(20)27-19(14-25(32)33)12-22(35-27)17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H,30,31)(H,32,33)
InChIKeyKRMUDAVXCXCEAZ-UHFFFAOYSA-N
XLogP7.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid (CID 89436396) is 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid is O=C(O)Cc1cc(-c2ccccc2)sc1-c1cc(F)c(-c2sc(-c3ccccc3)cc2CC(=O)O)s1.
What is the InChIKey of 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid?
The InChIKey is KRMUDAVXCXCEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FO4S3/c29-20-15-23(26-18(13-24(30)31)11-21(34-26)16-7-3-1-4-8-16)36-28(20)27-19(14-25(32)33)12-22(35-27)17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H,30,31)(H,32,33).
What are the key properties of 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid?
2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid has a molecular weight of 534.66 g/mol, XLogP of 7.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-(carboxymethyl)-5-phenylthiophen-2-yl]-4-fluorothiophen-2-yl]-5-phenylthiophen-3-yl]acetic acid is sourced from PubChem (CID 89436396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).