5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

C19H11N7OS2 — CID 162494526

IUPAC5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(-c2cccs2)c(C#N)c(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O
InChIInChI=1S/C19H11N7OS2/c1-21-16-15(14-6-3-7-28-14)13(9-20)19(22-18(16)27)29-10-11-4-2-5-12(8-11)17-23-25-26-24-17/h2-8H,10H2,(H,22,27)(H,23,24,25,26)
InChIKeyZELQALQMZSGYNL-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.00
Rot. Bonds5

About 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (PubChem CID 162494526) has the molecular formula C19H11N7OS2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
PubChem CID162494526
Molecular FormulaC19H11N7OS2
Molecular Weight417.48 g/mol
Exact Mass417.05
IUPAC Name5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(-c2cccs2)c(C#N)c(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O
InChIInChI=1S/C19H11N7OS2/c1-21-16-15(14-6-3-7-28-14)13(9-20)19(22-18(16)27)29-10-11-4-2-5-12(8-11)17-23-25-26-24-17/h2-8H,10H2,(H,22,27)(H,23,24,25,26)
InChIKeyZELQALQMZSGYNL-UHFFFAOYSA-N
XLogP4.00
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile
CID 163686994
3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
CID 176980406
4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980514
2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589511
2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 68699258
2-benzylsulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3334393
4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980246
4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980526
3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135188024
4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 135188012
3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane
CID 159998103
2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione
CID 137333040

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (CID 162494526) is 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is [C-]#[N+]c1c(-c2cccs2)c(C#N)c(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O.
What is the InChIKey of 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The InChIKey is ZELQALQMZSGYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N7OS2/c1-21-16-15(14-6-3-7-28-14)13(9-20)19(22-18(16)27)29-10-11-4-2-5-12(8-11)17-23-25-26-24-17/h2-8H,10H2,(H,22,27)(H,23,24,25,26).
What are the key properties of 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile has a molecular weight of 417.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 162494526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).