6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide

C13H11FN4OS — CID 4255221

IUPAC6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide
SMILESN#CC1=C(N)NC(S)=C(C(N)=O)C1c1ccccc1F
InChIInChI=1S/C13H11FN4OS/c14-8-4-2-1-3-6(8)9-7(5-15)11(16)18-13(20)10(9)12(17)19/h1-4,9,18,20H,16H2,(H2,17,19)
InChIKeyOQFRSIITHRDLIF-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.83
Rot. Bonds2

About 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide

6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 4255221) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide
PubChem CID4255221
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide
SMILESN#CC1=C(N)NC(S)=C(C(N)=O)C1c1ccccc1F
InChIInChI=1S/C13H11FN4OS/c14-8-4-2-1-3-6(8)9-7(5-15)11(16)18-13(20)10(9)12(17)19/h1-4,9,18,20H,16H2,(H2,17,19)
InChIKeyOQFRSIITHRDLIF-UHFFFAOYSA-N
XLogP0.83
TPSA104.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide (CID 4255221) is 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide is N#CC1=C(N)NC(S)=C(C(N)=O)C1c1ccccc1F.
What is the InChIKey of 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is OQFRSIITHRDLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c14-8-4-2-1-3-6(8)9-7(5-15)11(16)18-13(20)10(9)12(17)19/h1-4,9,18,20H,16H2,(H2,17,19).
What are the key properties of 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide?
6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 4255221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).