2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

C22H18N4O5S — CID 45032045

IUPAC2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C22H18N4O5S/c1-30-16-6-3-14(4-7-16)18-9-5-15(12-23)22(25-18)32-13-21(27)24-19-10-8-17(31-2)11-20(19)26(28)29/h3-11H,13H2,1-2H3,(H,24,27)
InChIKeyRGWZQIFWXACGKQ-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.28
Rot. Bonds8

About 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 45032045) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID45032045
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C22H18N4O5S/c1-30-16-6-3-14(4-7-16)18-9-5-15(12-23)22(25-18)32-13-21(27)24-19-10-8-17(31-2)11-20(19)26(28)29/h3-11H,13H2,1-2H3,(H,24,27)
InChIKeyRGWZQIFWXACGKQ-UHFFFAOYSA-N
XLogP4.28
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3128562
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 45032041
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3138422
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-propylacetamide
CID 71296353
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
N-(4-methoxy-2-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383134
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 4185125
N-(4-methoxy-2-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3636584
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 23774888
2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3131982

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 45032045) is 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is RGWZQIFWXACGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-30-16-6-3-14(4-7-16)18-9-5-15(12-23)22(25-18)32-13-21(27)24-19-10-8-17(31-2)11-20(19)26(28)29/h3-11H,13H2,1-2H3,(H,24,27).
What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 450.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 45032045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).