N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile

C40H27N5O3S2 — CID 157304649

IUPACN'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile
SMILESN#Cc1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1.NC(=NO)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H15N3O2S.C20H12N2OS/c21-20(23-24)18-10-16-17(11-22-12-19(16)26-18)25-15-8-6-14(7-9-15)13-4-2-1-3-5-13;21-11-17-10-18-19(12-22-13-20(18)24-17)23-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,24H,(H2,21,23);1-10,12-13H
InChIKeyBCHULPDVWWNIJE-UHFFFAOYSA-N
MW689.82 g/mol
LogP10.48
Rot. Bonds7

About N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile

N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 157304649) has the molecular formula C40H27N5O3S2 and a molecular weight of 689.82 g/mol. Its IUPAC name is N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound NameN'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile
PubChem CID157304649
Molecular FormulaC40H27N5O3S2
Molecular Weight689.82 g/mol
Exact Mass689.16
IUPAC NameN'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile
SMILESN#Cc1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1.NC(=NO)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H15N3O2S.C20H12N2OS/c21-20(23-24)18-10-16-17(11-22-12-19(16)26-18)25-15-8-6-14(7-9-15)13-4-2-1-3-5-13;21-11-17-10-18-19(12-22-13-20(18)24-17)23-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,24H,(H2,21,23);1-10,12-13H
InChIKeyBCHULPDVWWNIJE-UHFFFAOYSA-N
XLogP10.48
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-1H-1,2,3,4-tetrazole
CID 25218754
4-[4-(4-fluorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
CID 44580058
4-[4-(2-methoxyphenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
CID 44580755
4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile
CID 44580757
4-[4-(3-methoxyphenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
CID 44580758
4-[4-(4-methoxyphenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
CID 44580759
4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile;[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]methanamine;2,2,2-trifluoro-N-[[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]methyl]acetamide
CID 158170068
4-(4-Iodophenoxy)thieno[2,3-c]pyridine;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-[4-(trifluoromethyl)phenyl]phenoxy]thieno[2,3-c]pyridine
CID 159386687
4-(Biphenyl-4-yloxy)-thieno[2,3-c]pyridine-2-carbonitrile
CID 58622551
C-[4-(biphenyl-4-yloxy)-thieno[2,3-c]pyridine-2-yl]-methylamine
CID 58622559
4-(4-Phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
CID 58622591
4-(Biphenyl-4-yloxy)-2-phenyl-thieno[2,3-c]pyridine
CID 58622644

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile (CID 157304649) is N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile is N#Cc1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1.NC(=NO)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is BCHULPDVWWNIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S.C20H12N2OS/c21-20(23-24)18-10-16-17(11-22-12-19(16)26-18)25-15-8-6-14(7-9-15)13-4-2-1-3-5-13;21-11-17-10-18-19(12-22-13-20(18)24-17)23-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,24H,(H2,21,23);1-10,12-13H.
What are the key properties of N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile?
N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 689.82 g/mol, XLogP of 10.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 157304649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).