methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate

C22H23N3O7S2 — CID 4596003

IUPACmethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
SMILESCCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H23N3O7S2/c1-3-32-19(26)13-33-22-24-18-12-15(21(28)31-2)6-9-17(18)20(27)25(22)11-10-14-4-7-16(8-5-14)34(23,29)30/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,29,30)
InChIKeyQOCRFYLLCUIALX-UHFFFAOYSA-N
MW505.57 g/mol
LogP1.73
Rot. Bonds9

About methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate

methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (PubChem CID 4596003) has the molecular formula C22H23N3O7S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
PubChem CID4596003
Molecular FormulaC22H23N3O7S2
Molecular Weight505.57 g/mol
Exact Mass505.10
IUPAC Namemethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
SMILESCCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H23N3O7S2/c1-3-32-19(26)13-33-22-24-18-12-15(21(28)31-2)6-9-17(18)20(27)25(22)11-10-14-4-7-16(8-5-14)34(23,29)30/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,29,30)
InChIKeyQOCRFYLLCUIALX-UHFFFAOYSA-N
XLogP1.73
TPSA147.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4299699
methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 3489132
methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate
CID 4524812
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4183050
methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4622330
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate
CID 23996830
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
methyl 3-butyl-4-oxo-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7737932
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46370173
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (CID 4596003) is methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is CCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The InChIKey is QOCRFYLLCUIALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S2/c1-3-32-19(26)13-33-22-24-18-12-15(21(28)31-2)6-9-17(18)20(27)25(22)11-10-14-4-7-16(8-5-14)34(23,29)30/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,29,30).
What are the key properties of methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is sourced from PubChem (CID 4596003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).