6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C17H17N3OS — CID 911733

IUPAC6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=S)c2CO1
InChIInChI=1S/C17H17N3OS/c1-17(2)8-12-13(9-18)15(19)20(11-6-4-3-5-7-11)16(22)14(12)10-21-17/h3-7H,8,10,19H2,1-2H3
InChIKeyXMLPEVVGVVSTTD-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.51
Rot. Bonds1

About 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 911733) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID911733
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=S)c2CO1
InChIInChI=1S/C17H17N3OS/c1-17(2)8-12-13(9-18)15(19)20(11-6-4-3-5-7-11)16(22)14(12)10-21-17/h3-7H,8,10,19H2,1-2H3
InChIKeyXMLPEVVGVVSTTD-UHFFFAOYSA-N
XLogP3.51
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 911733) is 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=S)c2CO1.
What is the InChIKey of 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is XMLPEVVGVVSTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-17(2)8-12-13(9-18)15(19)20(11-6-4-3-5-7-11)16(22)14(12)10-21-17/h3-7H,8,10,19H2,1-2H3.
What are the key properties of 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 311.41 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,3-dimethyl-7-phenyl-8-sulfanylidene-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 911733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).