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

C24H21N3O4S2 — CID 4581372

IUPACethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-2-31-23(30)16-9-11-17(12-10-16)25-21(28)15-33-24-26-20-8-4-3-7-19(20)22(29)27(24)14-18-6-5-13-32-18/h3-13H,2,14-15H2,1H3,(H,25,28)
InChIKeyULQILJXIJMMUAI-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.41
Rot. Bonds8

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

ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 4581372) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID4581372
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Nameethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-2-31-23(30)16-9-11-17(12-10-16)25-21(28)15-33-24-26-20-8-4-3-7-19(20)22(29)27(24)14-18-6-5-13-32-18/h3-13H,2,14-15H2,1H3,(H,25,28)
InChIKeyULQILJXIJMMUAI-UHFFFAOYSA-N
XLogP4.41
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (CID 4581372) is ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is ULQILJXIJMMUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-2-31-23(30)16-9-11-17(12-10-16)25-21(28)15-33-24-26-20-8-4-3-7-19(20)22(29)27(24)14-18-6-5-13-32-18/h3-13H,2,14-15H2,1H3,(H,25,28).
What are the key properties of ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 479.58 g/mol, XLogP of 4.41, 8 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-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 4581372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).