N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide

C23H21N5O3S — CID 66546952

IUPACN-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3cccnc32)c(C)c1
InChIInChI=1S/C23H21N5O3S/c1-14-11-15(2)21(16(3)12-14)27-22-18(8-6-10-24-22)26-23(27)32-13-20(29)25-17-7-4-5-9-19(17)28(30)31/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyAHMMXCOCBJLJLC-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.98
Rot. Bonds6

About N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide

N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide (PubChem CID 66546952) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
PubChem CID66546952
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3cccnc32)c(C)c1
InChIInChI=1S/C23H21N5O3S/c1-14-11-15(2)21(16(3)12-14)27-22-18(8-6-10-24-22)26-23(27)32-13-20(29)25-17-7-4-5-9-19(17)28(30)31/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyAHMMXCOCBJLJLC-UHFFFAOYSA-N
XLogP4.98
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
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

N-phenyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 66546774
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
2-[1-(2-bromo-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275067
methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate
CID 71596736
N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide
CID 66547635
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7907020
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23903462
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 40518450

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide (CID 66546952) is N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide is Cc1cc(C)c(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3cccnc32)c(C)c1.
What is the InChIKey of N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide?
The InChIKey is AHMMXCOCBJLJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14-11-15(2)21(16(3)12-14)27-22-18(8-6-10-24-22)26-23(27)32-13-20(29)25-17-7-4-5-9-19(17)28(30)31/h4-12H,13H2,1-3H3,(H,25,29).
What are the key properties of N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide?
N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide has a molecular weight of 447.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide is sourced from PubChem (CID 66546952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).