acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide

C22H19N3O3S — CID 143138170

IUPACacetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H15N3OS.C2H4O2/c21-20(22)18-10-16-17(11-23-12-19(16)25-18)24-15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-2(3)4/h1-12H,(H3,21,22);1H3,(H,3,4)
InChIKeyJSARZLYNKVJERU-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.13
Rot. Bonds4

About acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide

acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide (PubChem CID 143138170) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide.

Molecular Properties

Compound Nameacetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
PubChem CID143138170
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Nameacetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H15N3OS.C2H4O2/c21-20(22)18-10-16-17(11-23-12-19(16)25-18)24-15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-2(3)4/h1-12H,(H3,21,22);1H3,(H,3,4)
InChIKeyJSARZLYNKVJERU-UHFFFAOYSA-N
XLogP5.13
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide?
The IUPAC name of acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide (CID 143138170) is acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide.
What is the SMILES notation for acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide?
The canonical SMILES for acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide is CC(=O)O.[H]/N=C(\N)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide?
The InChIKey is JSARZLYNKVJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS.C2H4O2/c21-20(22)18-10-16-17(11-23-12-19(16)25-18)24-15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-2(3)4/h1-12H,(H3,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide?
acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide has a molecular weight of 405.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboximidamide is sourced from PubChem (CID 143138170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).