methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate

C17H16N4O3S — CID 7305447

IUPACmethyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CSc1nc2ncccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-24-16(23)14(11-6-3-2-4-7-11)20-13(22)10-25-17-19-12-8-5-9-18-15(12)21-17/h2-9,14H,10H2,1H3,(H,20,22)(H,18,19,21)/t14-/m1/s1
InChIKeySAJCTUSALAXYKR-CQSZACIVSA-N
MW356.41 g/mol
LogP2.08
Rot. Bonds6

About methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate

methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate (PubChem CID 7305447) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate
PubChem CID7305447
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Namemethyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CSc1nc2ncccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-24-16(23)14(11-6-3-2-4-7-11)20-13(22)10-25-17-19-12-8-5-9-18-15(12)21-17/h2-9,14H,10H2,1H3,(H,20,22)(H,18,19,21)/t14-/m1/s1
InChIKeySAJCTUSALAXYKR-CQSZACIVSA-N
XLogP2.08
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 3794006
N-(2,6-dimethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 720190
N-cyclohexyl-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 2989776
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
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methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
CID 95065188
methyl 2-phenyl-2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 62110186
2-(fluoromethylsulfanyl)-1H-imidazo[4,5-b]pyridine
CID 141354829
methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 7321600
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
methyl 2-phenyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 62109189
methyl 2-(1H-imidazo[4,5-b]pyridin-2-yl)butanoate
CID 140992104
N-[[2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]phenyl]methyl]prop-2-enamide
CID 162658675

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate (CID 7305447) is methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)CSc1nc2ncccc2[nH]1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate?
The InChIKey is SAJCTUSALAXYKR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-24-16(23)14(11-6-3-2-4-7-11)20-13(22)10-25-17-19-12-8-5-9-18-15(12)21-17/h2-9,14H,10H2,1H3,(H,20,22)(H,18,19,21)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate?
methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate has a molecular weight of 356.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 7305447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).