ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate

C15H17N3O3S — CID 2999730

IUPACethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C15H17N3O3S/c1-3-21-14(20)11-6-4-5-7-12(11)17-13(19)10-22-15-16-8-9-18(15)2/h4-9H,3,10H2,1-2H3,(H,17,19)
InChIKeyWLQUFZYHEGDCNC-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.33
Rot. Bonds6

About ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate

ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 2999730) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID2999730
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Nameethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C15H17N3O3S/c1-3-21-14(20)11-6-4-5-7-12(11)17-13(19)10-22-15-16-8-9-18(15)2/h4-9H,3,10H2,1-2H3,(H,17,19)
InChIKeyWLQUFZYHEGDCNC-UHFFFAOYSA-N
XLogP2.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate (CID 2999730) is ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nccn1C.
What is the InChIKey of ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is WLQUFZYHEGDCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-3-21-14(20)11-6-4-5-7-12(11)17-13(19)10-22-15-16-8-9-18(15)2/h4-9H,3,10H2,1-2H3,(H,17,19).
What are the key properties of ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 319.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2999730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).