ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate

C20H19N3O3S — CID 3312624

IUPACethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c3ccccc3n2)cc1
InChIInChI=1S/C20H19N3O3S/c1-3-26-19(25)14-8-10-15(11-9-14)22-18(24)12-27-20-21-13(2)16-6-4-5-7-17(16)23-20/h4-11H,3,12H2,1-2H3,(H,22,24)
InChIKeyICZQDDQLXRQCAG-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.85
Rot. Bonds6

About ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate

ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 3312624) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID3312624
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c3ccccc3n2)cc1
InChIInChI=1S/C20H19N3O3S/c1-3-26-19(25)14-8-10-15(11-9-14)22-18(24)12-27-20-21-13(2)16-6-4-5-7-17(16)23-20/h4-11H,3,12H2,1-2H3,(H,22,24)
InChIKeyICZQDDQLXRQCAG-UHFFFAOYSA-N
XLogP3.85
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616406
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate
CID 3652710
ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate
CID 3420060
ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925633
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 6404280
ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 53142149
2-(4-methylquinazolin-2-yl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 4551050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate (CID 3312624) is ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(C)c3ccccc3n2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is ICZQDDQLXRQCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-3-26-19(25)14-8-10-15(11-9-14)22-18(24)12-27-20-21-13(2)16-6-4-5-7-17(16)23-20/h4-11H,3,12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 381.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3312624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).