N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide

C26H20N4O2S — CID 143708749

IUPACN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1ccc(C#Cc2ccccn2)s1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C26H20N4O2S/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,16H2,(H,30,32)/b27-22-
InChIKeyMWWBHHOTYVMAEB-QYQHSDTDSA-N
MW452.54 g/mol
LogP4.57
Rot. Bonds6

About N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide

N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide (PubChem CID 143708749) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide
PubChem CID143708749
Molecular FormulaC26H20N4O2S
Molecular Weight452.54 g/mol
Exact Mass452.13
IUPAC NameN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1ccc(C#Cc2ccccn2)s1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C26H20N4O2S/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,16H2,(H,30,32)/b27-22-
InChIKeyMWWBHHOTYVMAEB-QYQHSDTDSA-N
XLogP4.57
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 89256906
4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid
CID 143708818
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
CID 143708761
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
CID 143708615
2-(3-chlorophenyl)-N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-1,3-thiazole-4-carboxamide
CID 143708772
1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea
CID 143708884
1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea
CID 143708881
[3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium
CID 143708632
5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid
CID 59463148
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea
CID 143708753
dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium
CID 143708692
[3-(2-hydroxyphenyl)-3-[(2-oxo-1-phenylpyrrolidine-3-carbonyl)amino]-1-pyridin-3-ylpropylidene]azanium
CID 163761483

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide (CID 143708749) is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide is [H]/N=C(/CC(NC(=O)c1ccc(C#Cc2ccccn2)s1)c1ccccc1O)c1cccnc1.
What is the InChIKey of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide?
The InChIKey is MWWBHHOTYVMAEB-QYQHSDTDSA-N. The full InChI is InChI=1S/C26H20N4O2S/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,16H2,(H,30,32)/b27-22-.
What are the key properties of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide?
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide is sourced from PubChem (CID 143708749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).