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

C30H24O6S3 — CID 71231168

IUPAC2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc(-c3cc(CC(=O)O)c(-c4cccc(CO)c4)s3)s2)sc1-c1cccc(CO)c1
InChIInChI=1S/C30H24O6S3/c31-15-17-3-1-5-19(9-17)29-21(13-27(33)34)11-25(38-29)23-7-8-24(37-23)26-12-22(14-28(35)36)30(39-26)20-6-2-4-18(10-20)16-32/h1-12,31-32H,13-16H2,(H,33,34)(H,35,36)
InChIKeyLWTLTTDGWJQSDH-UHFFFAOYSA-N
MW576.72 g/mol
LogP6.78
Rot. Bonds10

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

2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid (PubChem CID 71231168) has the molecular formula C30H24O6S3 and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid
PubChem CID71231168
Molecular FormulaC30H24O6S3
Molecular Weight576.72 g/mol
Exact Mass576.07
IUPAC Name2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc(-c3cc(CC(=O)O)c(-c4cccc(CO)c4)s3)s2)sc1-c1cccc(CO)c1
InChIInChI=1S/C30H24O6S3/c31-15-17-3-1-5-19(9-17)29-21(13-27(33)34)11-25(38-29)23-7-8-24(37-23)26-12-22(14-28(35)36)30(39-26)20-6-2-4-18(10-20)16-32/h1-12,31-32H,13-16H2,(H,33,34)(H,35,36)
InChIKeyLWTLTTDGWJQSDH-UHFFFAOYSA-N
XLogP6.78
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid?
The IUPAC name of 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) is 2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid is O=C(O)Cc1cc(-c2ccc(-c3cc(CC(=O)O)c(-c4cccc(CO)c4)s3)s2)sc1-c1cccc(CO)c1.
What is the InChIKey of 2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid?
The InChIKey is LWTLTTDGWJQSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O6S3/c31-15-17-3-1-5-19(9-17)29-21(13-27(33)34)11-25(38-29)23-7-8-24(37-23)26-12-22(14-28(35)36)30(39-26)20-6-2-4-18(10-20)16-32/h1-12,31-32H,13-16H2,(H,33,34)(H,35,36).
What are the key properties of 2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid?
2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid has a molecular weight of 576.72 g/mol, XLogP of 6.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[4-(carboxymethyl)-5-[3-(hydroxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]-2-[3-(hydroxymethyl)phenyl]thiophen-3-yl]acetic acid is sourced from PubChem (CID 71231168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).