methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate

C22H19N3O3S — CID 7549452

IUPACmethyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSC2=Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C22H19N3O3S/c1-28-21(27)16-10-8-14(9-11-16)12-23-19(26)13-29-22-24-17-6-2-4-15-5-3-7-18(25-22)20(15)17/h2-11H,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyYTHNRZSRKVTFTO-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.09
Rot. Bonds5

About methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate

methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate (PubChem CID 7549452) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate
PubChem CID7549452
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Namemethyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSC2=Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C22H19N3O3S/c1-28-21(27)16-10-8-14(9-11-16)12-23-19(26)13-29-22-24-17-6-2-4-15-5-3-7-18(25-22)20(15)17/h2-11H,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyYTHNRZSRKVTFTO-UHFFFAOYSA-N
XLogP4.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7681164
N-(3-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7681139
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7549614
methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate
CID 4810758
methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7398856
methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 9144164
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 2477659
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
methyl 4-[[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7418287
methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate
CID 9046148
methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18580017
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate (CID 7549452) is methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSC2=Nc3cccc4cccc(c34)N2)cc1.
What is the InChIKey of methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
The InChIKey is YTHNRZSRKVTFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-28-21(27)16-10-8-14(9-11-16)12-23-19(26)13-29-22-24-17-6-2-4-15-5-3-7-18(25-22)20(15)17/h2-11H,12-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate?
methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate has a molecular weight of 405.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(1H-perimidin-2-ylsulfanyl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 7549452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).