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

C27H27N3O5S2 — CID 118689886

IUPAC2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C27H27N3O5S2/c1-2-35-22-7-3-6-21(16-22)20-13-11-19(12-14-20)17-27(28,37(33,34)26-10-5-15-36-26)23-8-4-9-24(30-23)29-18-25(31)32/h3-16H,2,17-18,28H2,1H3,(H,29,30)(H,31,32)
InChIKeyONGZTCNVUGHHGE-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.53
Rot. Bonds11

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

2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 118689886) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
PubChem CID118689886
Molecular FormulaC27H27N3O5S2
Molecular Weight537.66 g/mol
Exact Mass537.14
IUPAC Name2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C27H27N3O5S2/c1-2-35-22-7-3-6-21(16-22)20-13-11-19(12-14-20)17-27(28,37(33,34)26-10-5-15-36-26)23-8-4-9-24(30-23)29-18-25(31)32/h3-16H,2,17-18,28H2,1H3,(H,29,30)(H,31,32)
InChIKeyONGZTCNVUGHHGE-UHFFFAOYSA-N
XLogP4.53
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (CID 118689886) is 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is CCOc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=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]amino]acetic acid?
The InChIKey is ONGZTCNVUGHHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c1-2-35-22-7-3-6-21(16-22)20-13-11-19(12-14-20)17-27(28,37(33,34)26-10-5-15-36-26)23-8-4-9-24(30-23)29-18-25(31)32/h3-16H,2,17-18,28H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 537.66 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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]amino]acetic acid is sourced from PubChem (CID 118689886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).