2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide

C20H14FN3S — CID 164946306

IUPAC2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3cncc4ccccc34)s2)cc1F
InChIInChI=1S/C20H14FN3S/c21-17-9-12(5-6-15(17)20(22)23)18-7-8-19(25-18)16-11-24-10-13-3-1-2-4-14(13)16/h1-11H,(H3,22,23)
InChIKeyKCDUNGOQDFTVSD-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.05
Rot. Bonds3

About 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide

2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide (PubChem CID 164946306) has the molecular formula C20H14FN3S and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide
PubChem CID164946306
Molecular FormulaC20H14FN3S
Molecular Weight347.42 g/mol
Exact Mass347.09
IUPAC Name2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3cncc4ccccc34)s2)cc1F
InChIInChI=1S/C20H14FN3S/c21-17-9-12(5-6-15(17)20(22)23)18-7-8-19(25-18)16-11-24-10-13-3-1-2-4-14(13)16/h1-11H,(H3,22,23)
InChIKeyKCDUNGOQDFTVSD-UHFFFAOYSA-N
XLogP5.05
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-(isoquinolin-4-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137643318
5-(5-Isoquinolin-4-ylthiophen-2-yl)thiophene-2-carboximidamide
CID 155567109
4-[3-(4-Fluorophenyl)-1-benzothiophen-7-yl]isoquinoline
CID 71544377
2,3,5,6-Tetrafluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine
CID 118911846
7-Fluoro-3-thiophen-3-ylisoquinoline
CID 25058383
6-[5-(4-Fluorophenyl)thiophen-2-yl]pyridine-3-carboximidamide
CID 162639385
3-[5-(4-Carbamimidoylphenyl)thiophen-2-yl]quinoline-6-carboximidamide
CID 164626322
4-(Phenylthio)isoquinoline
CID 3771316
6-Fluoro-3-thiophen-3-ylisoquinoline
CID 25058374
3-(2-Fluoro-4-thiophen-2-ylphenyl)pyridine
CID 122209226
4-Phenylselanyl-3-thiophen-3-ylisoquinoline
CID 178315706
1-(1-Benzothiophen-2-yl)isoquinoline
CID 251368

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide?
The IUPAC name of 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide (CID 164946306) is 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3cncc4ccccc34)s2)cc1F.
What is the InChIKey of 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide?
The InChIKey is KCDUNGOQDFTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3S/c21-17-9-12(5-6-15(17)20(22)23)18-7-8-19(25-18)16-11-24-10-13-3-1-2-4-14(13)16/h1-11H,(H3,22,23).
What are the key properties of 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide?
2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide has a molecular weight of 347.42 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide is sourced from PubChem (CID 164946306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).