2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid

C27H26N2O5S2 — CID 122422751

IUPAC2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(CC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C27H26N2O5S2/c1-2-34-25-9-3-6-22(16-25)21-13-11-20(12-14-21)18-29(36(32,33)27-10-5-15-35-27)19-24-8-4-7-23(28-24)17-26(30)31/h3-16H,2,17-19H2,1H3,(H,30,31)
InChIKeyFNZMMCZGSKUAIN-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.23
Rot. Bonds11

About 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid

2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid (PubChem CID 122422751) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid
PubChem CID122422751
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC Name2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(CC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C27H26N2O5S2/c1-2-34-25-9-3-6-22(16-25)21-13-11-20(12-14-21)18-29(36(32,33)27-10-5-15-35-27)19-24-8-4-7-23(28-24)17-26(30)31/h3-16H,2,17-19H2,1H3,(H,30,31)
InChIKeyFNZMMCZGSKUAIN-UHFFFAOYSA-N
XLogP5.23
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid (CID 122422751) is 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid is CCOc1cccc(-c2ccc(CN(Cc3cccc(CC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1.
What is the InChIKey of 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid?
The InChIKey is FNZMMCZGSKUAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S2/c1-2-34-25-9-3-6-22(16-25)21-13-11-20(12-14-21)18-29(36(32,33)27-10-5-15-35-27)19-24-8-4-7-23(28-24)17-26(30)31/h3-16H,2,17-19H2,1H3,(H,30,31).
What are the key properties of 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid?
2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid has a molecular weight of 522.65 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 122422751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).