ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate

C20H19N3O4S — CID 136686179

IUPACethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H19N3O4S/c1-3-27-19(26)13-8-10-14(11-9-13)21-17(24)12(2)28-20-22-16-7-5-4-6-15(16)18(25)23-20/h4-12H,3H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyCCMCAKIQUMUBAG-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.22
Rot. Bonds6

About ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate

ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 136686179) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID136686179
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Nameethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H19N3O4S/c1-3-27-19(26)13-8-10-14(11-9-13)21-17(24)12(2)28-20-22-16-7-5-4-6-15(16)18(25)23-20/h4-12H,3H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyCCMCAKIQUMUBAG-UHFFFAOYSA-N
XLogP3.22
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687644
ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980
ethyl 4-[2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 2959066
ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 2213823
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686097
ethyl 4-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687511
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686121
N-(3,5-dichlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686094
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
(2R)-N-(3-chlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135745681
ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate
CID 23886555
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate (CID 136686179) is ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is CCMCAKIQUMUBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-27-19(26)13-8-10-14(11-9-13)21-17(24)12(2)28-20-22-16-7-5-4-6-15(16)18(25)23-20/h4-12H,3H2,1-2H3,(H,21,24)(H,22,23,25).
What are the key properties of ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate?
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 136686179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).