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

C40H31FO8S7 — CID 89436368

IUPAC3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESO=C(O)CCc1ccsc1-c1ccc(-c2sc(-c3cc(F)c(-c4cc(CCC(=O)O)c(-c5ccc(-c6sccc6CCC(=O)O)s5)s4)s3)cc2CCC(=O)O)s1
InChIInChI=1S/C40H31FO8S7/c41-24-19-30(29-17-22(3-11-34(46)47)38(54-29)27-7-5-25(52-27)36-20(13-15-50-36)1-9-32(42)43)55-40(24)31-18-23(4-12-35(48)49)39(56-31)28-8-6-26(53-28)37-21(14-16-51-37)2-10-33(44)45/h5-8,13-19H,1-4,9-12H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyBHWIYLBMUKONDH-UHFFFAOYSA-N
MW883.15 g/mol
LogP12.33
Rot. Bonds18

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

3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid (PubChem CID 89436368) has the molecular formula C40H31FO8S7 and a molecular weight of 883.15 g/mol. Its IUPAC name is 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid
PubChem CID89436368
Molecular FormulaC40H31FO8S7
Molecular Weight883.15 g/mol
Exact Mass882.00
IUPAC Name3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESO=C(O)CCc1ccsc1-c1ccc(-c2sc(-c3cc(F)c(-c4cc(CCC(=O)O)c(-c5ccc(-c6sccc6CCC(=O)O)s5)s4)s3)cc2CCC(=O)O)s1
InChIInChI=1S/C40H31FO8S7/c41-24-19-30(29-17-22(3-11-34(46)47)38(54-29)27-7-5-25(52-27)36-20(13-15-50-36)1-9-32(42)43)55-40(24)31-18-23(4-12-35(48)49)39(56-31)28-8-6-26(53-28)37-21(14-16-51-37)2-10-33(44)45/h5-8,13-19H,1-4,9-12H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyBHWIYLBMUKONDH-UHFFFAOYSA-N
XLogP12.33
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.15
LogP ≤ 512.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-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-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The IUPAC name of 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid (CID 89436368) is 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid is O=C(O)CCc1ccsc1-c1ccc(-c2sc(-c3cc(F)c(-c4cc(CCC(=O)O)c(-c5ccc(-c6sccc6CCC(=O)O)s5)s4)s3)cc2CCC(=O)O)s1.
What is the InChIKey of 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The InChIKey is BHWIYLBMUKONDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31FO8S7/c41-24-19-30(29-17-22(3-11-34(46)47)38(54-29)27-7-5-25(52-27)36-20(13-15-50-36)1-9-32(42)43)55-40(24)31-18-23(4-12-35(48)49)39(56-31)28-8-6-26(53-28)37-21(14-16-51-37)2-10-33(44)45/h5-8,13-19H,1-4,9-12H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid has a molecular weight of 883.15 g/mol, XLogP of 12.33, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid is sourced from PubChem (CID 89436368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).