2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile

C17H14N4OS — CID 69051510

IUPAC2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=S)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIInChI=1S/C17H14N4OS/c18-7-13-15(14(8-19)17(23)21-16(13)20)11-3-5-12(6-4-11)22-9-10-1-2-10/h3-6,10H,1-2,9H2,(H3,20,21,23)
InChIKeySXQOQGYEFCSNJS-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.53
Rot. Bonds4

About 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile (PubChem CID 69051510) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
PubChem CID69051510
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=S)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIInChI=1S/C17H14N4OS/c18-7-13-15(14(8-19)17(23)21-16(13)20)11-3-5-12(6-4-11)22-9-10-1-2-10/h3-6,10H,1-2,9H2,(H3,20,21,23)
InChIKeySXQOQGYEFCSNJS-UHFFFAOYSA-N
XLogP3.53
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile (CID 69051510) is 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1ccc(OCC2CC2)cc1.
What is the InChIKey of 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is SXQOQGYEFCSNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c18-7-13-15(14(8-19)17(23)21-16(13)20)11-3-5-12(6-4-11)22-9-10-1-2-10/h3-6,10H,1-2,9H2,(H3,20,21,23).
What are the key properties of 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 322.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(cyclopropylmethoxy)phenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 69051510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).