2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid

C28H18F2O4S3 — CID 89436425

IUPAC2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc(F)cc2)sc1-c1ccc(-c2sc(-c3ccc(F)cc3)cc2CC(=O)O)s1
InChIInChI=1S/C28H18F2O4S3/c29-19-5-1-15(2-6-19)23-11-17(13-25(31)32)27(36-23)21-9-10-22(35-21)28-18(14-26(33)34)12-24(37-28)16-3-7-20(30)8-4-16/h1-12H,13-14H2,(H,31,32)(H,33,34)
InChIKeyNQGQGGQOZGNJPF-UHFFFAOYSA-N
MW552.65 g/mol
LogP8.07
Rot. Bonds8

About 2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid

2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid (PubChem CID 89436425) has the molecular formula C28H18F2O4S3 and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid
PubChem CID89436425
Molecular FormulaC28H18F2O4S3
Molecular Weight552.65 g/mol
Exact Mass552.03
IUPAC Name2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc(F)cc2)sc1-c1ccc(-c2sc(-c3ccc(F)cc3)cc2CC(=O)O)s1
InChIInChI=1S/C28H18F2O4S3/c29-19-5-1-15(2-6-19)23-11-17(13-25(31)32)27(36-23)21-9-10-22(35-21)28-18(14-26(33)34)12-24(37-28)16-3-7-20(30)8-4-16/h1-12H,13-14H2,(H,31,32)(H,33,34)
InChIKeyNQGQGGQOZGNJPF-UHFFFAOYSA-N
XLogP8.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 58.07
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-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid (CID 89436425) is 2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid is O=C(O)Cc1cc(-c2ccc(F)cc2)sc1-c1ccc(-c2sc(-c3ccc(F)cc3)cc2CC(=O)O)s1.
What is the InChIKey of 2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid?
The InChIKey is NQGQGGQOZGNJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2O4S3/c29-19-5-1-15(2-6-19)23-11-17(13-25(31)32)27(36-23)21-9-10-22(35-21)28-18(14-26(33)34)12-24(37-28)16-3-7-20(30)8-4-16/h1-12H,13-14H2,(H,31,32)(H,33,34).
What are the key properties of 2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid?
2-[2-[5-[3-(carboxymethyl)-5-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid has a molecular weight of 552.65 g/mol, XLogP of 8.07, 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-(4-fluorophenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-fluorophenyl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 89436425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).