2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid

C26H21NO4S — CID 54582221

IUPAC2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)c2cc(-c3ccc(-c4ccccc4O)cc3)cs2)cc1
InChIInChI=1S/C26H21NO4S/c28-23-4-2-1-3-22(23)20-11-9-19(10-12-20)21-14-24(32-16-21)26(31)27-15-18-7-5-17(6-8-18)13-25(29)30/h1-12,14,16,28H,13,15H2,(H,27,31)(H,29,30)
InChIKeyCXLJHZLYJXTAEL-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.34
Rot. Bonds7

About 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid

2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid (PubChem CID 54582221) has the molecular formula C26H21NO4S and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid
PubChem CID54582221
Molecular FormulaC26H21NO4S
Molecular Weight443.52 g/mol
Exact Mass443.12
IUPAC Name2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)c2cc(-c3ccc(-c4ccccc4O)cc3)cs2)cc1
InChIInChI=1S/C26H21NO4S/c28-23-4-2-1-3-22(23)20-11-9-19(10-12-20)21-14-24(32-16-21)26(31)27-15-18-7-5-17(6-8-18)13-25(29)30/h1-12,14,16,28H,13,15H2,(H,27,31)(H,29,30)
InChIKeyCXLJHZLYJXTAEL-UHFFFAOYSA-N
XLogP5.34
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid (CID 54582221) is 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNC(=O)c2cc(-c3ccc(-c4ccccc4O)cc3)cs2)cc1.
What is the InChIKey of 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid?
The InChIKey is CXLJHZLYJXTAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4S/c28-23-4-2-1-3-22(23)20-11-9-19(10-12-20)21-14-24(32-16-21)26(31)27-15-18-7-5-17(6-8-18)13-25(29)30/h1-12,14,16,28H,13,15H2,(H,27,31)(H,29,30).
What are the key properties of 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid has a molecular weight of 443.52 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-[4-(2-hydroxyphenyl)phenyl]thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 54582221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).