[3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium

C26H25N4O2S+ — CID 163933306

IUPAC[3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium
SMILES[NH2+]=C(CC(NC(=O)c1ccc(CCc2ccccn2)s1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C26H24N4O2S/c27-22(18-6-5-14-28-17-18)16-23(21-8-1-2-9-24(21)31)30-26(32)25-13-12-20(33-25)11-10-19-7-3-4-15-29-19/h1-9,12-15,17,23,27,31H,10-11,16H2,(H,30,32)/p+1
InChIKeyRKOBZIODLGYMMU-UHFFFAOYSA-O
MW457.58 g/mol
LogP3.14
Rot. Bonds9

About [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium

[3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium (PubChem CID 163933306) has the molecular formula C26H25N4O2S+ and a molecular weight of 457.58 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium
PubChem CID163933306
Molecular FormulaC26H25N4O2S+
Molecular Weight457.58 g/mol
Exact Mass457.17
IUPAC Name[3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium
SMILES[NH2+]=C(CC(NC(=O)c1ccc(CCc2ccccn2)s1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C26H24N4O2S/c27-22(18-6-5-14-28-17-18)16-23(21-8-1-2-9-24(21)31)30-26(32)25-13-12-20(33-25)11-10-19-7-3-4-15-29-19/h1-9,12-15,17,23,27,31H,10-11,16H2,(H,30,32)/p+1
InChIKeyRKOBZIODLGYMMU-UHFFFAOYSA-O
XLogP3.14
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium?
The IUPAC name of [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium (CID 163933306) is [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium.
What is the SMILES notation for [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium?
The canonical SMILES for [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium is [NH2+]=C(CC(NC(=O)c1ccc(CCc2ccccn2)s1)c1ccccc1O)c1cccnc1.
What is the InChIKey of [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium?
The InChIKey is RKOBZIODLGYMMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N4O2S/c27-22(18-6-5-14-28-17-18)16-23(21-8-1-2-9-24(21)31)30-26(32)25-13-12-20(33-25)11-10-19-7-3-4-15-29-19/h1-9,12-15,17,23,27,31H,10-11,16H2,(H,30,32)/p+1.
What are the key properties of [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium?
[3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium has a molecular weight of 457.58 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-1-pyridin-3-yl-3-[[5-(2-pyridin-2-ylethyl)thiophene-2-carbonyl]amino]propylidene]azanium is sourced from PubChem (CID 163933306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).