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

C26H23N3O5S — CID 1155436

IUPACmethyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOc1ccccc1-n1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C26H23N3O5S/c1-3-34-22-11-7-6-10-21(22)29-24(31)19-8-4-5-9-20(19)28-26(29)35-16-23(30)27-18-14-12-17(13-15-18)25(32)33-2/h4-15H,3,16H2,1-2H3,(H,27,30)
InChIKeyZUYQVSVZDJWUMO-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.30
Rot. Bonds8

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

methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1155436) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID1155436
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Namemethyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOc1ccccc1-n1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C26H23N3O5S/c1-3-34-22-11-7-6-10-21(22)29-24(31)19-8-4-5-9-20(19)28-26(29)35-16-23(30)27-18-14-12-17(13-15-18)25(32)33-2/h4-15H,3,16H2,1-2H3,(H,27,30)
InChIKeyZUYQVSVZDJWUMO-UHFFFAOYSA-N
XLogP4.30
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 2486709
N-(4-bromophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4782004
N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2567370
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773
4-[[2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 16533660
methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155405
dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2375705
ethyl N-[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7456479
N-(2-chlorophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1071941
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 4268068
2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 46397020

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate (CID 1155436) is methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate is CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O.
What is the InChIKey of methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is ZUYQVSVZDJWUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-3-34-22-11-7-6-10-21(22)29-24(31)19-8-4-5-9-20(19)28-26(29)35-16-23(30)27-18-14-12-17(13-15-18)25(32)33-2/h4-15H,3,16H2,1-2H3,(H,27,30).
What are the key properties of methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 489.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1155436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).