ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate

C26H24N4O6S2 — CID 3652710

IUPACethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nn2c(SCC(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24N4O6S2/c1-3-36-25(33)18-10-14-20(15-11-18)38(34,35)29-30-24(32)21-6-4-5-7-22(21)28-26(30)37-16-23(31)27-19-12-8-17(2)9-13-19/h4-15,29H,3,16H2,1-2H3,(H,27,31)
InChIKeyPVLFJRPAABWTOT-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.54
Rot. Bonds9

About ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate

ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate (PubChem CID 3652710) has the molecular formula C26H24N4O6S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate
PubChem CID3652710
Molecular FormulaC26H24N4O6S2
Molecular Weight552.63 g/mol
Exact Mass552.11
IUPAC Nameethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nn2c(SCC(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24N4O6S2/c1-3-36-25(33)18-10-14-20(15-11-18)38(34,35)29-30-24(32)21-6-4-5-7-22(21)28-26(30)37-16-23(31)27-19-12-8-17(2)9-13-19/h4-15,29H,3,16H2,1-2H3,(H,27,31)
InChIKeyPVLFJRPAABWTOT-UHFFFAOYSA-N
XLogP3.54
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

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ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616188
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ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
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ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925633
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1155436
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate (CID 3652710) is ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nn2c(SCC(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate?
The InChIKey is PVLFJRPAABWTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S2/c1-3-36-25(33)18-10-14-20(15-11-18)38(34,35)29-30-24(32)21-6-4-5-7-22(21)28-26(30)37-16-23(31)27-19-12-8-17(2)9-13-19/h4-15,29H,3,16H2,1-2H3,(H,27,31).
What are the key properties of ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate?
ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate has a molecular weight of 552.63 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate is sourced from PubChem (CID 3652710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).