3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide

C21H17N5S — CID 164626322

IUPAC3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc4ccc(/C(N)=N/[H])cc4c3)s2)cc1
InChIInChI=1S/C21H17N5S/c22-20(23)13-3-1-12(2-4-13)18-7-8-19(27-18)16-10-15-9-14(21(24)25)5-6-17(15)26-11-16/h1-11H,(H3,22,23)(H3,24,25)
InChIKeyLLNKXSQKKKXTOP-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.20
Rot. Bonds4

About 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide

3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide (PubChem CID 164626322) has the molecular formula C21H17N5S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide.

Molecular Properties

Compound Name3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide
PubChem CID164626322
Molecular FormulaC21H17N5S
Molecular Weight371.47 g/mol
Exact Mass371.12
IUPAC Name3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc4ccc(/C(N)=N/[H])cc4c3)s2)cc1
InChIInChI=1S/C21H17N5S/c22-20(23)13-3-1-12(2-4-13)18-7-8-19(27-18)16-10-15-9-14(21(24)25)5-6-17(15)26-11-16/h1-11H,(H3,22,23)(H3,24,25)
InChIKeyLLNKXSQKKKXTOP-UHFFFAOYSA-N
XLogP4.20
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide?
The IUPAC name of 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide (CID 164626322) is 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide.
What is the SMILES notation for 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide?
The canonical SMILES for 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3cnc4ccc(/C(N)=N/[H])cc4c3)s2)cc1.
What is the InChIKey of 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide?
The InChIKey is LLNKXSQKKKXTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S/c22-20(23)13-3-1-12(2-4-13)18-7-8-19(27-18)16-10-15-9-14(21(24)25)5-6-17(15)26-11-16/h1-11H,(H3,22,23)(H3,24,25).
What are the key properties of 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide?
3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide has a molecular weight of 371.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide is sourced from PubChem (CID 164626322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).