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

C40H29F3O8S7 — CID 89436366

IUPAC3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESO=C(O)CCc1ccsc1-c1cc(F)c(-c2sc(-c3cc(F)c(-c4cc(CCC(=O)O)c(-c5cc(F)c(-c6sccc6CCC(=O)O)s5)s4)s3)cc2CCC(=O)O)s1
InChIInChI=1S/C40H29F3O8S7/c41-22-15-26(25-13-21(4-8-33(50)51)37(54-25)40-24(43)16-28(57-40)34-18(9-11-52-34)1-5-30(44)45)55-38(22)27-14-20(3-7-32(48)49)35(56-27)29-17-23(42)39(58-29)36-19(10-12-53-36)2-6-31(46)47/h9-17H,1-8H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyOXDQLWXRGSJVMQ-UHFFFAOYSA-N
MW919.13 g/mol
LogP12.61
Rot. Bonds18

About 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-3-yl]propanoic acid (PubChem CID 89436366) has the molecular formula C40H29F3O8S7 and a molecular weight of 919.13 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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-3-yl]propanoic acid
PubChem CID89436366
Molecular FormulaC40H29F3O8S7
Molecular Weight919.13 g/mol
Exact Mass917.99
IUPAC Name3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESO=C(O)CCc1ccsc1-c1cc(F)c(-c2sc(-c3cc(F)c(-c4cc(CCC(=O)O)c(-c5cc(F)c(-c6sccc6CCC(=O)O)s5)s4)s3)cc2CCC(=O)O)s1
InChIInChI=1S/C40H29F3O8S7/c41-22-15-26(25-13-21(4-8-33(50)51)37(54-25)40-24(43)16-28(57-40)34-18(9-11-52-34)1-5-30(44)45)55-38(22)27-14-20(3-7-32(48)49)35(56-27)29-17-23(42)39(58-29)36-19(10-12-53-36)2-6-31(46)47/h9-17H,1-8H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyOXDQLWXRGSJVMQ-UHFFFAOYSA-N
XLogP12.61
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.13
LogP ≤ 512.61
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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-3-yl]propanoic acid (CID 89436366) is 3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-3-yl]propanoic acid is O=C(O)CCc1ccsc1-c1cc(F)c(-c2sc(-c3cc(F)c(-c4cc(CCC(=O)O)c(-c5cc(F)c(-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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-3-yl]propanoic acid?
The InChIKey is OXDQLWXRGSJVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F3O8S7/c41-22-15-26(25-13-21(4-8-33(50)51)37(54-25)40-24(43)16-28(57-40)34-18(9-11-52-34)1-5-30(44)45)55-38(22)27-14-20(3-7-32(48)49)35(56-27)29-17-23(42)39(58-29)36-19(10-12-53-36)2-6-31(46)47/h9-17H,1-8H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51).
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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-3-yl]propanoic acid has a molecular weight of 919.13 g/mol, XLogP of 12.61, 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]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-3-yl]propanoic acid is sourced from PubChem (CID 89436366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).