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

C36H22F2O8S7 — CID 89436377

IUPAC2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(F)sc1-c1ccc(-c2sc(-c3ccc(-c4cc(CC(=O)O)c(-c5ccc(-c6sc(F)cc6CC(=O)O)s5)s4)s3)cc2CC(=O)O)s1
InChIInChI=1S/C36H22F2O8S7/c37-27-9-17(13-31(43)44)35(52-27)23-5-3-21(48-23)33-15(11-29(39)40)7-25(50-33)19-1-2-20(47-19)26-8-16(12-30(41)42)34(51-26)22-4-6-24(49-22)36-18(14-32(45)46)10-28(38)53-36/h1-10H,11-14H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyXMDWNSQEDGGWFD-UHFFFAOYSA-N
MW845.03 g/mol
LogP10.91
Rot. Bonds14

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

2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid (PubChem CID 89436377) has the molecular formula C36H22F2O8S7 and a molecular weight of 845.03 g/mol. Its IUPAC name is 2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
PubChem CID89436377
Molecular FormulaC36H22F2O8S7
Molecular Weight845.03 g/mol
Exact Mass843.93
IUPAC Name2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(F)sc1-c1ccc(-c2sc(-c3ccc(-c4cc(CC(=O)O)c(-c5ccc(-c6sc(F)cc6CC(=O)O)s5)s4)s3)cc2CC(=O)O)s1
InChIInChI=1S/C36H22F2O8S7/c37-27-9-17(13-31(43)44)35(52-27)23-5-3-21(48-23)33-15(11-29(39)40)7-25(50-33)19-1-2-20(47-19)26-8-16(12-30(41)42)34(51-26)22-4-6-24(49-22)36-18(14-32(45)46)10-28(38)53-36/h1-10H,11-14H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyXMDWNSQEDGGWFD-UHFFFAOYSA-N
XLogP10.91
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.03
LogP ≤ 510.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid (CID 89436377) is 2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid is O=C(O)Cc1cc(F)sc1-c1ccc(-c2sc(-c3ccc(-c4cc(CC(=O)O)c(-c5ccc(-c6sc(F)cc6CC(=O)O)s5)s4)s3)cc2CC(=O)O)s1.
What is the InChIKey of 2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid?
The InChIKey is XMDWNSQEDGGWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F2O8S7/c37-27-9-17(13-31(43)44)35(52-27)23-5-3-21(48-23)33-15(11-29(39)40)7-25(50-33)19-1-2-20(47-19)26-8-16(12-30(41)42)34(51-26)22-4-6-24(49-22)36-18(14-32(45)46)10-28(38)53-36/h1-10H,11-14H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid?
2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid has a molecular weight of 845.03 g/mol, XLogP of 10.91, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[3-(carboxymethyl)-5-fluorothiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid is sourced from PubChem (CID 89436377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).