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

C37H25FO8S7 — CID 89436432

IUPAC2-[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
SMILESO=C(O)Cc1ccsc1-c1ccc(-c2sc(-c3ccc(-c4cc(CC(=O)O)c(-c5ccc(-c6sc(CF)cc6CC(=O)O)s5)s4)s3)cc2CC(=O)O)s1
InChIInChI=1S/C37H25FO8S7/c38-16-21-9-18(13-31(41)42)35(48-21)25-5-6-27(51-25)37-20(15-33(45)46)11-29(53-37)23-2-1-22(49-23)28-10-19(14-32(43)44)36(52-28)26-4-3-24(50-26)34-17(7-8-47-34)12-30(39)40/h1-11H,12-16H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyMJBXQNCWSQBEBW-UHFFFAOYSA-N
MW841.07 g/mol
LogP11.10
Rot. Bonds15

About 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

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 (PubChem CID 89436432) has the molecular formula C37H25FO8S7 and a molecular weight of 841.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID89436432
Molecular FormulaC37H25FO8S7
Molecular Weight841.07 g/mol
Exact Mass839.96
IUPAC Name2-[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
SMILESO=C(O)Cc1ccsc1-c1ccc(-c2sc(-c3ccc(-c4cc(CC(=O)O)c(-c5ccc(-c6sc(CF)cc6CC(=O)O)s5)s4)s3)cc2CC(=O)O)s1
InChIInChI=1S/C37H25FO8S7/c38-16-21-9-18(13-31(41)42)35(48-21)25-5-6-27(51-25)37-20(15-33(45)46)11-29(53-37)23-2-1-22(49-23)28-10-19(14-32(43)44)36(52-28)26-4-3-24(50-26)34-17(7-8-47-34)12-30(39)40/h1-11H,12-16H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyMJBXQNCWSQBEBW-UHFFFAOYSA-N
XLogP11.10
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 511.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)Cc1ccsc1-c1ccc(-c2sc(-c3ccc(-c4cc(CC(=O)O)c(-c5ccc(-c6sc(CF)cc6CC(=O)O)s5)s4)s3)cc2CC(=O)O)s1.
What is the InChIKey of 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?
The InChIKey is MJBXQNCWSQBEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25FO8S7/c38-16-21-9-18(13-31(41)42)35(48-21)25-5-6-27(51-25)37-20(15-33(45)46)11-29(53-37)23-2-1-22(49-23)28-10-19(14-32(43)44)36(52-28)26-4-3-24(50-26)34-17(7-8-47-34)12-30(39)40/h1-11H,12-16H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 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?
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 has a molecular weight of 841.07 g/mol, XLogP of 11.10, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89436432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).