2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid

C25H25N3O9S — CID 20602098

IUPAC2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid
SMILESCOCCOCCS(=O)c1ccc(Oc2ccc(CC(=O)Nc3ccc([N+](=O)[O-])cc3C(=O)O)cn2)cc1
InChIInChI=1S/C25H25N3O9S/c1-35-10-11-36-12-13-38(34)20-6-4-19(5-7-20)37-24-9-2-17(16-26-24)14-23(29)27-22-8-3-18(28(32)33)15-21(22)25(30)31/h2-9,15-16H,10-14H2,1H3,(H,27,29)(H,30,31)
InChIKeyQTQIRRDPPCSBGY-UHFFFAOYSA-N
MW543.55 g/mol
LogP3.43
Rot. Bonds14

About 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid

2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid (PubChem CID 20602098) has the molecular formula C25H25N3O9S and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid
PubChem CID20602098
Molecular FormulaC25H25N3O9S
Molecular Weight543.55 g/mol
Exact Mass543.13
IUPAC Name2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid
SMILESCOCCOCCS(=O)c1ccc(Oc2ccc(CC(=O)Nc3ccc([N+](=O)[O-])cc3C(=O)O)cn2)cc1
InChIInChI=1S/C25H25N3O9S/c1-35-10-11-36-12-13-38(34)20-6-4-19(5-7-20)37-24-9-2-17(16-26-24)14-23(29)27-22-8-3-18(28(32)33)15-21(22)25(30)31/h2-9,15-16H,10-14H2,1H3,(H,27,29)(H,30,31)
InChIKeyQTQIRRDPPCSBGY-UHFFFAOYSA-N
XLogP3.43
TPSA167.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid with MolForge

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602421
5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937682
2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 148775591
methyl 5-chloro-2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoate
CID 20602808
2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602078
2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid
CID 63110697
lithium;2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid;hydride
CID 173235220
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 59111594
2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602444

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid (CID 20602098) is 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid is COCCOCCS(=O)c1ccc(Oc2ccc(CC(=O)Nc3ccc([N+](=O)[O-])cc3C(=O)O)cn2)cc1.
What is the InChIKey of 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid?
The InChIKey is QTQIRRDPPCSBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O9S/c1-35-10-11-36-12-13-38(34)20-6-4-19(5-7-20)37-24-9-2-17(16-26-24)14-23(29)27-22-8-3-18(28(32)33)15-21(22)25(30)31/h2-9,15-16H,10-14H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid?
2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid has a molecular weight of 543.55 g/mol, XLogP of 3.43, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[4-[2-(2-methoxyethoxy)ethylsulfinyl]phenoxy]-3-pyridinyl]acetyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 20602098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).