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

C20H13F3N4O5S — CID 19583368

IUPAC2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13F3N4O5S/c1-31-11-4-5-14(15(7-11)27(29)30)25-18(28)10-33-19-13(9-24)12(16-3-2-6-32-16)8-17(26-19)20(21,22)23/h2-8H,10H2,1H3,(H,25,28)
InChIKeyOJBRZSLWXYZYAE-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.88
Rot. Bonds7

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

2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 19583368) has the molecular formula C20H13F3N4O5S and a molecular weight of 478.41 g/mol. Its IUPAC name is 2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID19583368
Molecular FormulaC20H13F3N4O5S
Molecular Weight478.41 g/mol
Exact Mass478.06
IUPAC Name2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13F3N4O5S/c1-31-11-4-5-14(15(7-11)27(29)30)25-18(28)10-33-19-13(9-24)12(16-3-2-6-32-16)8-17(26-19)20(21,22)23/h2-8H,10H2,1H3,(H,25,28)
InChIKeyOJBRZSLWXYZYAE-UHFFFAOYSA-N
XLogP4.88
TPSA131.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.88
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-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46679288
N-(4-methoxy-2-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383134
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 45032045
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3138422
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2982244
2-(furan-2-ylmethylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 112781003
N-(4-methoxy-2-nitrophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915263
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
N-(4-methoxy-2-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817533
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19563825

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 19583368) is 2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is OJBRZSLWXYZYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O5S/c1-31-11-4-5-14(15(7-11)27(29)30)25-18(28)10-33-19-13(9-24)12(16-3-2-6-32-16)8-17(26-19)20(21,22)23/h2-8H,10H2,1H3,(H,25,28).
What are the key properties of 2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 478.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 19583368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).