4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile

C11H7N3O2S — CID 137161096

IUPAC4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile
SMILES[H]/N=C/c1c(S)[nH]c(=O)c(C#N)c1-c1ccco1
InChIInChI=1S/C11H7N3O2S/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(17)14-10(6)15/h1-3,5,13H,(H2,14,15,17)/b13-5+
InChIKeyOLYATXURGDSDGM-WLRTZDKTSA-N
MW245.26 g/mol
LogP1.79
Rot. Bonds2

About 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile

4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile (PubChem CID 137161096) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile
PubChem CID137161096
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile
SMILES[H]/N=C/c1c(S)[nH]c(=O)c(C#N)c1-c1ccco1
InChIInChI=1S/C11H7N3O2S/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(17)14-10(6)15/h1-3,5,13H,(H2,14,15,17)/b13-5+
InChIKeyOLYATXURGDSDGM-WLRTZDKTSA-N
XLogP1.79
TPSA93.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(furan-2-yl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82080953
3,4-bis(furan-2-yl)-6-oxo-1H-pyridazine-5-carbonitrile
CID 10106289
2-amino-4-[3-(furan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393411
4-(furan-2-yl)-2-oxo-1,5-dihydrochromeno[4,3-b]pyridine-3-carbonitrile
CID 2816448
6-(furan-2-yl)-5-iodo-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 139755848
4-amino-6,7-bis(furan-2-yl)-1,3-dioxo-2-benzofuran-5-carbonitrile
CID 3426766
1,2-diamino-4-(furan-2-yl)-6-oxopyridine-3,5-dicarbonitrile
CID 3454191
2-amino-4-(furan-2-yl)furan-3-carbonitrile
CID 22145328
2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136694321
2-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 82281081
6-cyclopropyl-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 4656493
methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate
CID 176980550

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile (CID 137161096) is 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile is [H]/N=C/c1c(S)[nH]c(=O)c(C#N)c1-c1ccco1.
What is the InChIKey of 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile?
The InChIKey is OLYATXURGDSDGM-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H7N3O2S/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(17)14-10(6)15/h1-3,5,13H,(H2,14,15,17)/b13-5+.
What are the key properties of 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile?
4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile has a molecular weight of 245.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-5-methanimidoyl-2-oxo-6-sulfanyl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 137161096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).