ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate

C20H19N3O4S — CID 1155371

IUPACethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1
InChIInChI=1S/C20H19N3O4S/c1-3-27-19(26)13-7-6-8-14(11-13)21-17(24)12-28-20-22-16-10-5-4-9-15(16)18(25)23(20)2/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyFNESPSHCEZLAEJ-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.84
Rot. Bonds6

About ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate

ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1155371) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1155371
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Nameethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1
InChIInChI=1S/C20H19N3O4S/c1-3-27-19(26)13-7-6-8-14(11-13)21-17(24)12-28-20-22-16-10-5-4-9-15(16)18(25)23(20)2/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyFNESPSHCEZLAEJ-UHFFFAOYSA-N
XLogP2.84
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-hydroxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 864135
ethyl 3-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 27371565
N-[3-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]phenyl]acetamide
CID 39860948
N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4264727
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
N-(2,6-diethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7421338
ethyl 3-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757576
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1151348
ethyl 3-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126173087
ethyl 3-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021856
propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 601320

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate (CID 1155371) is ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1.
What is the InChIKey of ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is FNESPSHCEZLAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-27-19(26)13-7-6-8-14(11-13)21-17(24)12-28-20-22-16-10-5-4-9-15(16)18(25)23(20)2/h4-11H,3,12H2,1-2H3,(H,21,24).
What are the key properties of ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1155371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).