2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile

C19H13N5O3S — CID 10293831

IUPAC2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile
SMILESCNc1nc(SCc2ccc([N+](=O)[O-])o2)c(C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C19H13N5O3S/c1-22-18-14(9-20)17(12-5-3-2-4-6-12)15(10-21)19(23-18)28-11-13-7-8-16(27-13)24(25)26/h2-8H,11H2,1H3,(H,22,23)
InChIKeyDRBYCDUQDJQATN-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.33
Rot. Bonds6

About 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile

2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile (PubChem CID 10293831) has the molecular formula C19H13N5O3S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile
PubChem CID10293831
Molecular FormulaC19H13N5O3S
Molecular Weight391.41 g/mol
Exact Mass391.07
IUPAC Name2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile
SMILESCNc1nc(SCc2ccc([N+](=O)[O-])o2)c(C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C19H13N5O3S/c1-22-18-14(9-20)17(12-5-3-2-4-6-12)15(10-21)19(23-18)28-11-13-7-8-16(27-13)24(25)26/h2-8H,11H2,1H3,(H,22,23)
InChIKeyDRBYCDUQDJQATN-UHFFFAOYSA-N
XLogP4.33
TPSA128.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile (CID 10293831) is 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile is CNc1nc(SCc2ccc([N+](=O)[O-])o2)c(C#N)c(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile?
The InChIKey is DRBYCDUQDJQATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S/c1-22-18-14(9-20)17(12-5-3-2-4-6-12)15(10-21)19(23-18)28-11-13-7-8-16(27-13)24(25)26/h2-8H,11H2,1H3,(H,22,23).
What are the key properties of 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile?
2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile has a molecular weight of 391.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 10293831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).