2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid

C25H20N2O4S — CID 174436321

IUPAC2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(-c2cc(OCc3ccccc3)cs2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C25H20N2O4S/c28-24(27-21-9-5-4-8-20(21)25(29)30)12-18-10-11-22(26-14-18)23-13-19(16-32-23)31-15-17-6-2-1-3-7-17/h1-11,13-14,16H,12,15H2,(H,27,28)(H,29,30)
InChIKeyBHYKPICOWZPECZ-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.27
Rot. Bonds8

About 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 174436321) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID174436321
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(-c2cc(OCc3ccccc3)cs2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C25H20N2O4S/c28-24(27-21-9-5-4-8-20(21)25(29)30)12-18-10-11-22(26-14-18)23-13-19(16-32-23)31-15-17-6-2-1-3-7-17/h1-11,13-14,16H,12,15H2,(H,27,28)(H,29,30)
InChIKeyBHYKPICOWZPECZ-UHFFFAOYSA-N
XLogP5.27
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
methyl 6-(4-phenylmethoxythiophen-2-yl)pyridine-3-carboxylate
CID 175233380
1-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]ethanone
CID 174443968
2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 148775591
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803
2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
CID 22484939
2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid
CID 20602004
2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602020
2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602078
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602070
2-[[2-[6-[6-[(4-chloro-3-nitrophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602421

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid (CID 174436321) is 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(-c2cc(OCc3ccccc3)cs2)nc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is BHYKPICOWZPECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c28-24(27-21-9-5-4-8-20(21)25(29)30)12-18-10-11-22(26-14-18)23-13-19(16-32-23)31-15-17-6-2-1-3-7-17/h1-11,13-14,16H,12,15H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 444.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 174436321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).