ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate

C27H30N4O5S — CID 22589656

IUPACethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1
InChIInChI=1S/C27H30N4O5S/c1-2-36-26(35)19-11-13-20(14-12-19)28-23(32)18-37-27-29-22-9-4-3-8-21(22)25(34)31(27)17-7-10-24(33)30-15-5-6-16-30/h3-4,8-9,11-14H,2,5-7,10,15-18H2,1H3,(H,28,32)
InChIKeyUEXZQDSVYDFHRD-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.71
Rot. Bonds10

About ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 22589656) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID22589656
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Nameethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1
InChIInChI=1S/C27H30N4O5S/c1-2-36-26(35)19-11-13-20(14-12-19)28-23(32)18-37-27-29-22-9-4-3-8-21(22)25(34)31(27)17-7-10-24(33)30-15-5-6-16-30/h3-4,8-9,11-14H,2,5-7,10,15-18H2,1H3,(H,28,32)
InChIKeyUEXZQDSVYDFHRD-UHFFFAOYSA-N
XLogP3.71
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)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-methoxyphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 3239130
ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616188
ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925633
N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 4170829
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
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
2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4096952
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate
CID 3652710
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (CID 22589656) is ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is UEXZQDSVYDFHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-2-36-26(35)19-11-13-20(14-12-19)28-23(32)18-37-27-29-22-9-4-3-8-21(22)25(34)31(27)17-7-10-24(33)30-15-5-6-16-30/h3-4,8-9,11-14H,2,5-7,10,15-18H2,1H3,(H,28,32).
What are the key properties of ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 522.63 g/mol, XLogP of 3.71, 10 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-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 22589656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).