methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate

C15H17N3O3S — CID 17429730

IUPACmethyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nccn2C)c1
InChIInChI=1S/C15H17N3O3S/c1-10-4-5-11(14(20)21-3)8-12(10)17-13(19)9-22-15-16-6-7-18(15)2/h4-8H,9H2,1-3H3,(H,17,19)
InChIKeyRBOWWLGZERTSRE-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.25
Rot. Bonds5

About methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate

methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 17429730) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID17429730
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namemethyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nccn2C)c1
InChIInChI=1S/C15H17N3O3S/c1-10-4-5-11(14(20)21-3)8-12(10)17-13(19)9-22-15-16-6-7-18(15)2/h4-8H,9H2,1-3H3,(H,17,19)
InChIKeyRBOWWLGZERTSRE-UHFFFAOYSA-N
XLogP2.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
CID 24685390
methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate
CID 8827574
N-(2-chloro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23847583
methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 19727779
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 7456509
methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate
CID 34247171
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
N-(2-ethoxy-3-pyridinyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 51096694
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19727768

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate (CID 17429730) is methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2nccn2C)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is RBOWWLGZERTSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-4-5-11(14(20)21-3)8-12(10)17-13(19)9-22-15-16-6-7-18(15)2/h4-8H,9H2,1-3H3,(H,17,19).
What are the key properties of methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 319.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 17429730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).