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

C40H30O6S5 — CID 121380597

IUPAC2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid
SMILESCCc1cccc(-c2ccc(-c3cc(CC(=O)O)c(-c4ccc(-c5sc(-c6ccc(-c7cccc(CC(=O)O)c7)s6)cc5CC(=O)O)s4)s3)s2)c1
InChIInChI=1S/C40H30O6S5/c1-2-22-5-3-7-24(15-22)28-9-11-30(47-28)34-18-26(20-37(43)44)39(50-34)32-13-14-33(49-32)40-27(21-38(45)46)19-35(51-40)31-12-10-29(48-31)25-8-4-6-23(16-25)17-36(41)42/h3-16,18-19H,2,17,20-21H2,1H3,(H,41,42)(H,43,44)(H,45,46)
InChIKeyASWOCROSPBPMQU-UHFFFAOYSA-N
MW767.01 g/mol
LogP11.44
Rot. Bonds13

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

2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid (PubChem CID 121380597) has the molecular formula C40H30O6S5 and a molecular weight of 767.01 g/mol. Its IUPAC name is 2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid
PubChem CID121380597
Molecular FormulaC40H30O6S5
Molecular Weight767.01 g/mol
Exact Mass766.06
IUPAC Name2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid
SMILESCCc1cccc(-c2ccc(-c3cc(CC(=O)O)c(-c4ccc(-c5sc(-c6ccc(-c7cccc(CC(=O)O)c7)s6)cc5CC(=O)O)s4)s3)s2)c1
InChIInChI=1S/C40H30O6S5/c1-2-22-5-3-7-24(15-22)28-9-11-30(47-28)34-18-26(20-37(43)44)39(50-34)32-13-14-33(49-32)40-27(21-38(45)46)19-35(51-40)31-12-10-29(48-31)25-8-4-6-23(16-25)17-36(41)42/h3-16,18-19H,2,17,20-21H2,1H3,(H,41,42)(H,43,44)(H,45,46)
InChIKeyASWOCROSPBPMQU-UHFFFAOYSA-N
XLogP11.44
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 511.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid
CID 71231168
3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid
CID 71231198
2-[5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
CID 90139417
3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid
CID 121380623
2-[2-[5-[3-methyl-5-(5-pyridin-3-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(5-pyridin-3-ylthiophen-2-yl)thiophen-3-yl]acetic acid
CID 90139412
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
2-[2-[5-[3-(carboxymethyl)-5-thiophen-2-ylthiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid
CID 45254028
2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid
CID 144508779
4-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 71231222
2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
CID 90139420
2-[3-[3-(hydroxymethyl)phenyl]phenyl]acetic acid
CID 1392506
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid (CID 121380597) is 2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid is CCc1cccc(-c2ccc(-c3cc(CC(=O)O)c(-c4ccc(-c5sc(-c6ccc(-c7cccc(CC(=O)O)c7)s6)cc5CC(=O)O)s4)s3)s2)c1.
What is the InChIKey of 2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid?
The InChIKey is ASWOCROSPBPMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O6S5/c1-2-22-5-3-7-24(15-22)28-9-11-30(47-28)34-18-26(20-37(43)44)39(50-34)32-13-14-33(49-32)40-27(21-38(45)46)19-35(51-40)31-12-10-29(48-31)25-8-4-6-23(16-25)17-36(41)42/h3-16,18-19H,2,17,20-21H2,1H3,(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid?
2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid has a molecular weight of 767.01 g/mol, XLogP of 11.44, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 121380597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).