4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile

C14H13N3O2S — CID 81207543

IUPAC4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESCOc1ccc(N)c(S(=O)Cc2ccnc(C#N)c2)c1
InChIInChI=1S/C14H13N3O2S/c1-19-12-2-3-13(16)14(7-12)20(18)9-10-4-5-17-11(6-10)8-15/h2-7H,9,16H2,1H3
InChIKeyQHZPHAXUWSGUEN-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.85
Rot. Bonds4

About 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile

4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile (PubChem CID 81207543) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
PubChem CID81207543
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESCOc1ccc(N)c(S(=O)Cc2ccnc(C#N)c2)c1
InChIInChI=1S/C14H13N3O2S/c1-19-12-2-3-13(16)14(7-12)20(18)9-10-4-5-17-11(6-10)8-15/h2-7H,9,16H2,1H3
InChIKeyQHZPHAXUWSGUEN-UHFFFAOYSA-N
XLogP1.85
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692489
4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63881039
2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
CID 81207794
4-[(2,4-dimethylphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692091
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81201044
4-methoxy-2-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81207535
4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64691308
4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile
CID 64689814
4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81207055
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880653
2-(3-fluoropropylsulfinyl)-4-methoxyaniline
CID 81207384

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile (CID 81207543) is 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile is COc1ccc(N)c(S(=O)Cc2ccnc(C#N)c2)c1.
What is the InChIKey of 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The InChIKey is QHZPHAXUWSGUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-19-12-2-3-13(16)14(7-12)20(18)9-10-4-5-17-11(6-10)8-15/h2-7H,9,16H2,1H3.
What are the key properties of 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile?
4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile has a molecular weight of 287.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 81207543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).