2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid

C27H26N2O5S2 — CID 122422752

IUPAC2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid
SMILESCCOc1cccc(-c2ccc(CC(N)(c3cccc(CC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C27H26N2O5S2/c1-2-34-23-8-3-6-21(16-23)20-13-11-19(12-14-20)18-27(28,36(32,33)26-10-5-15-35-26)24-9-4-7-22(29-24)17-25(30)31/h3-16H,2,17-18,28H2,1H3,(H,30,31)
InChIKeyUOYNSBULPQJOGV-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.66
Rot. Bonds10

About 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid

2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid (PubChem CID 122422752) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid
PubChem CID122422752
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC Name2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid
SMILESCCOc1cccc(-c2ccc(CC(N)(c3cccc(CC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C27H26N2O5S2/c1-2-34-23-8-3-6-21(16-23)20-13-11-19(12-14-20)18-27(28,36(32,33)26-10-5-15-35-26)24-9-4-7-22(29-24)17-25(30)31/h3-16H,2,17-18,28H2,1H3,(H,30,31)
InChIKeyUOYNSBULPQJOGV-UHFFFAOYSA-N
XLogP4.66
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

US10548313, Formula Ia-xix
CID 69500320
3-[4-[(3-Benzoyl-6-ethyl-2-methyl-4-pyridinyl)oxymethyl]phenyl]thiophene-2-sulfonic acid
CID 57476451
2-[[3-Amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 71157308
4-[[3-Amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 71159220
Methyl 2-[[4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetate
CID 117739888
2-[[6-[1-Amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689886
{6-[(Benzenesulfonyl)(3'-ethoxybiphenyl-4-ylmethyl)aminomethyl]-pyridin-2-yl}acetic acid
CID 121468214
2-[6-[[Benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid
CID 121468215
2-[6-[2-[4-(3-Ethoxyphenyl)phenyl]-1-(thiophen-2-ylsulfonylamino)ethyl]-2-pyridinyl]acetic acid
CID 122422749
2-[6-[[[4-(3-Ethoxyphenyl)phenyl]methyl-thiophen-2-ylsulfonylamino]methyl]-2-pyridinyl]acetic acid
CID 122422751
2-[2-[2-[[6-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid
CID 141463145
4-[[4-(4-Methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 143568651

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid (CID 122422752) is 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid is CCOc1cccc(-c2ccc(CC(N)(c3cccc(CC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1.
What is the InChIKey of 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid?
The InChIKey is UOYNSBULPQJOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S2/c1-2-34-23-8-3-6-21(16-23)20-13-11-19(12-14-20)18-27(28,36(32,33)26-10-5-15-35-26)24-9-4-7-22(29-24)17-25(30)31/h3-16H,2,17-18,28H2,1H3,(H,30,31).
What are the key properties of 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid?
2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid has a molecular weight of 522.65 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 122422752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).