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

C37H28O4S5 — CID 90139417

IUPAC2-[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
SMILESCc1cc(-c2ccc(-c3ccc(CO)cc3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(CO)cc4)s3)cc2CC(=O)O)s1
InChIInChI=1S/C37H28O4S5/c1-21-16-33(29-12-10-27(42-29)24-6-2-22(19-38)3-7-24)45-36(21)31-14-15-32(44-31)37-26(18-35(40)41)17-34(46-37)30-13-11-28(43-30)25-8-4-23(20-39)5-9-25/h2-17,38-39H,18-20H2,1H3,(H,40,41)
InChIKeyNIPZNPRKBIQDRY-UHFFFAOYSA-N
MW696.96 g/mol
LogP10.92
Rot. Bonds10

About 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

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 (PubChem CID 90139417) has the molecular formula C37H28O4S5 and a molecular weight of 696.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID90139417
Molecular FormulaC37H28O4S5
Molecular Weight696.96 g/mol
Exact Mass696.06
IUPAC Name2-[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
SMILESCc1cc(-c2ccc(-c3ccc(CO)cc3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(CO)cc4)s3)cc2CC(=O)O)s1
InChIInChI=1S/C37H28O4S5/c1-21-16-33(29-12-10-27(42-29)24-6-2-22(19-38)3-7-24)45-36(21)31-14-15-32(44-31)37-26(18-35(40)41)17-34(46-37)30-13-11-28(43-30)25-8-4-23(20-39)5-9-25/h2-17,38-39H,18-20H2,1H3,(H,40,41)
InChIKeyNIPZNPRKBIQDRY-UHFFFAOYSA-N
XLogP10.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.96
LogP ≤ 510.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc(-c3ccc(CO)cc3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(CO)cc4)s3)cc2CC(=O)O)s1.
What is the InChIKey of 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?
The InChIKey is NIPZNPRKBIQDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O4S5/c1-21-16-33(29-12-10-27(42-29)24-6-2-22(19-38)3-7-24)45-36(21)31-14-15-32(44-31)37-26(18-35(40)41)17-34(46-37)30-13-11-28(43-30)25-8-4-23(20-39)5-9-25/h2-17,38-39H,18-20H2,1H3,(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 696.96 g/mol, XLogP of 10.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90139417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).