2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile

C15H14N2O3S — CID 57336301

IUPAC2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2ccc(C#N)c(=S)[nH]2)cc(OC)c1OC
InChIInChI=1S/C15H14N2O3S/c1-18-12-6-10(7-13(19-2)14(12)20-3)11-5-4-9(8-16)15(21)17-11/h4-7H,1-3H3,(H,17,21)
InChIKeyDJJZHVUUDAPNCQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.31
Rot. Bonds4

About 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile

2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile (PubChem CID 57336301) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
PubChem CID57336301
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2ccc(C#N)c(=S)[nH]2)cc(OC)c1OC
InChIInChI=1S/C15H14N2O3S/c1-18-12-6-10(7-13(19-2)14(12)20-3)11-5-4-9(8-16)15(21)17-11/h4-7H,1-3H3,(H,17,21)
InChIKeyDJJZHVUUDAPNCQ-UHFFFAOYSA-N
XLogP3.31
TPSA67.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63897909
2-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole
CID 82086470
5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile
CID 116879942
6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63896816
2-sulfanylidene-6-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyridine-3-carbonitrile
CID 71653256
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
methyl 5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 102453349
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile
CID 131214023
6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 2745802
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
4-amino-2-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridine-7-carbonitrile
CID 58840756

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile (CID 57336301) is 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile is COc1cc(-c2ccc(C#N)c(=S)[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The InChIKey is DJJZHVUUDAPNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-18-12-6-10(7-13(19-2)14(12)20-3)11-5-4-9(8-16)15(21)17-11/h4-7H,1-3H3,(H,17,21).
What are the key properties of 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile has a molecular weight of 302.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 57336301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).