4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile

C15H15N3OS — CID 79527013

IUPAC4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCCOc1ccc(N)c(SCc2ccnc(C#N)c2)c1
InChIInChI=1S/C15H15N3OS/c1-2-19-13-3-4-14(17)15(8-13)20-10-11-5-6-18-12(7-11)9-16/h3-8H,2,10,17H2,1H3
InChIKeySBXKSXXPRHAJPS-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.23
Rot. Bonds5

About 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile

4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 79527013) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID79527013
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCCOc1ccc(N)c(SCc2ccnc(C#N)c2)c1
InChIInChI=1S/C15H15N3OS/c1-2-19-13-3-4-14(17)15(8-13)20-10-11-5-6-18-12(7-11)9-16/h3-8H,2,10,17H2,1H3
InChIKeySBXKSXXPRHAJPS-UHFFFAOYSA-N
XLogP3.23
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile (CID 79527013) is 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile is CCOc1ccc(N)c(SCc2ccnc(C#N)c2)c1.
What is the InChIKey of 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is SBXKSXXPRHAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-2-19-13-3-4-14(17)15(8-13)20-10-11-5-6-18-12(7-11)9-16/h3-8H,2,10,17H2,1H3.
What are the key properties of 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 79527013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).