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

C27H27N3O5S2 — CID 86295529

IUPAC2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C27H27N3O5S2/c1-2-35-24-8-3-6-22(16-24)21-13-11-20(12-14-21)18-30(37(33,34)27-10-5-15-36-27)19-23-7-4-9-25(29-23)28-17-26(31)32/h3-16H,2,17-19H2,1H3,(H,28,29)(H,31,32)
InChIKeyAAOOYKUXLKXSOL-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.10
Rot. Bonds12

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

2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 86295529) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID86295529
Molecular FormulaC27H27N3O5S2
Molecular Weight537.66 g/mol
Exact Mass537.14
IUPAC Name2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C27H27N3O5S2/c1-2-35-24-8-3-6-22(16-24)21-13-11-20(12-14-21)18-30(37(33,34)27-10-5-15-36-27)19-23-7-4-9-25(29-23)28-17-26(31)32/h3-16H,2,17-19H2,1H3,(H,28,29)(H,31,32)
InChIKeyAAOOYKUXLKXSOL-UHFFFAOYSA-N
XLogP5.10
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 86295529) is 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=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]amino]acetic acid?
The InChIKey is AAOOYKUXLKXSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c1-2-35-24-8-3-6-22(16-24)21-13-11-20(12-14-21)18-30(37(33,34)27-10-5-15-36-27)19-23-7-4-9-25(29-23)28-17-26(31)32/h3-16H,2,17-19H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 537.66 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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]amino]acetic acid is sourced from PubChem (CID 86295529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).