4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

C17H17N3O4S — CID 50874203

IUPAC4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2cc([N+](=O)[O-])ccc2OC)c1C#N
InChIInChI=1S/C17H17N3O4S/c1-11-6-12(9-23-2)15(8-18)17(19-11)25-10-13-7-14(20(21)22)4-5-16(13)24-3/h4-7H,9-10H2,1-3H3
InChIKeyOQDTWACJJSURJO-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.62
Rot. Bonds7

About 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 50874203) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID50874203
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2cc([N+](=O)[O-])ccc2OC)c1C#N
InChIInChI=1S/C17H17N3O4S/c1-11-6-12(9-23-2)15(8-18)17(19-11)25-10-13-7-14(20(21)22)4-5-16(13)24-3/h4-7H,9-10H2,1-3H3
InChIKeyOQDTWACJJSURJO-UHFFFAOYSA-N
XLogP3.62
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112805624
4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 958108
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
CID 112774793
2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 6930012
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 31667279
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2229878
2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
CID 133311598
4-(methoxymethyl)-6-methyl-2-[[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 91972552
N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 100899423
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 5302651
4-cyclohexyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 42374491

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 50874203) is 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCc2cc([N+](=O)[O-])ccc2OC)c1C#N.
What is the InChIKey of 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is OQDTWACJJSURJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11-6-12(9-23-2)15(8-18)17(19-11)25-10-13-7-14(20(21)22)4-5-16(13)24-3/h4-7H,9-10H2,1-3H3.
What are the key properties of 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 359.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 50874203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).