3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid

C26H22N4O4S — CID 22268668

IUPAC3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid
SMILESO=C(O)CC(c1cccnc1)S(=O)c1ccccc1NC(=O)c1cccc(Nc2ccccn2)c1
InChIInChI=1S/C26H22N4O4S/c31-25(32)16-23(19-8-6-13-27-17-19)35(34)22-11-2-1-10-21(22)30-26(33)18-7-5-9-20(15-18)29-24-12-3-4-14-28-24/h1-15,17,23H,16H2,(H,28,29)(H,30,33)(H,31,32)
InChIKeyKZZKFNRKBXIMAB-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.80
Rot. Bonds9

About 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid

3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid (PubChem CID 22268668) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid
PubChem CID22268668
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid
SMILESO=C(O)CC(c1cccnc1)S(=O)c1ccccc1NC(=O)c1cccc(Nc2ccccn2)c1
InChIInChI=1S/C26H22N4O4S/c31-25(32)16-23(19-8-6-13-27-17-19)35(34)22-11-2-1-10-21(22)30-26(33)18-7-5-9-20(15-18)29-24-12-3-4-14-28-24/h1-15,17,23H,16H2,(H,28,29)(H,30,33)(H,31,32)
InChIKeyKZZKFNRKBXIMAB-UHFFFAOYSA-N
XLogP4.80
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 22268447
(3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
CID 69022533
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 22268453
3-[2-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10298192
(3S)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 69094034
3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
CID 22268467
(2R)-2-[3-(pyridin-2-ylamino)phenyl]propanoic acid
CID 92845475
3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10279857
3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10182975
N-benzyl-3-(pyrazin-2-ylamino)benzamide
CID 117091377
3-[(2-phenoxy-2-phenylacetyl)amino]-N-pyridin-2-ylbenzamide
CID 60617071
N-(2-phenoxyethyl)-3-(pyrazin-2-ylamino)benzamide
CID 117092864

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid?
The IUPAC name of 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid (CID 22268668) is 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid?
The canonical SMILES for 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid is O=C(O)CC(c1cccnc1)S(=O)c1ccccc1NC(=O)c1cccc(Nc2ccccn2)c1.
What is the InChIKey of 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid?
The InChIKey is KZZKFNRKBXIMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c31-25(32)16-23(19-8-6-13-27-17-19)35(34)22-11-2-1-10-21(22)30-26(33)18-7-5-9-20(15-18)29-24-12-3-4-14-28-24/h1-15,17,23H,16H2,(H,28,29)(H,30,33)(H,31,32).
What are the key properties of 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid?
3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid has a molecular weight of 486.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid is sourced from PubChem (CID 22268668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).