ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate

C25H23N3O4S2 — CID 46925633

IUPACethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1
InChIInChI=1S/C25H23N3O4S2/c1-2-32-24(31)17-9-11-18(12-10-17)26-22(29)16-34-25-27-21-8-4-3-7-20(21)23(30)28(25)14-13-19-6-5-15-33-19/h3-12,15H,2,13-14,16H2,1H3,(H,26,29)
InChIKeyGOZFRMUOIKRWDE-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.61
Rot. Bonds9

About ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 46925633) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID46925633
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Nameethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1
InChIInChI=1S/C25H23N3O4S2/c1-2-32-24(31)17-9-11-18(12-10-17)26-22(29)16-34-25-27-21-8-4-3-7-20(21)23(30)28(25)14-13-19-6-5-15-33-19/h3-12,15H,2,13-14,16H2,1H3,(H,26,29)
InChIKeyGOZFRMUOIKRWDE-UHFFFAOYSA-N
XLogP4.61
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
N-(4-cyanophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925721
N-(2-methylphenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925655
ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 22589656
ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616188
N-tert-butyl-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925698
ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
N-(2,5-dimethoxyphenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925644
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087
N-(2,4-difluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925665
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (CID 46925633) is ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is GOZFRMUOIKRWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-2-32-24(31)17-9-11-18(12-10-17)26-22(29)16-34-25-27-21-8-4-3-7-20(21)23(30)28(25)14-13-19-6-5-15-33-19/h3-12,15H,2,13-14,16H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 493.61 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 46925633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).