methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate

C26H22F3N3O6S2 — CID 4524812

IUPACmethyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(SCc3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C26H22F3N3O6S2/c1-37-24(34)18-6-11-21-22(14-18)31-25(39-15-17-2-7-19(8-3-17)38-26(27,28)29)32(23(21)33)13-12-16-4-9-20(10-5-16)40(30,35)36/h2-11,14H,12-13,15H2,1H3,(H2,30,35,36)
InChIKeyIDGMJWABYYGCOB-UHFFFAOYSA-N
MW593.61 g/mol
LogP4.26
Rot. Bonds9

About methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate

methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate (PubChem CID 4524812) has the molecular formula C26H22F3N3O6S2 and a molecular weight of 593.61 g/mol. Its IUPAC name is methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate
PubChem CID4524812
Molecular FormulaC26H22F3N3O6S2
Molecular Weight593.61 g/mol
Exact Mass593.09
IUPAC Namemethyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(SCc3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C26H22F3N3O6S2/c1-37-24(34)18-6-11-21-22(14-18)31-25(39-15-17-2-7-19(8-3-17)38-26(27,28)29)32(23(21)33)13-12-16-4-9-20(10-5-16)40(30,35)36/h2-11,14H,12-13,15H2,1H3,(H2,30,35,36)
InChIKeyIDGMJWABYYGCOB-UHFFFAOYSA-N
XLogP4.26
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 3489132
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4183050
methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4299699
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
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
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
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate (CID 4524812) is methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(SCc3ccc(OC(F)(F)F)cc3)nc2c1.
What is the InChIKey of methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate?
The InChIKey is IDGMJWABYYGCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O6S2/c1-37-24(34)18-6-11-21-22(14-18)31-25(39-15-17-2-7-19(8-3-17)38-26(27,28)29)32(23(21)33)13-12-16-4-9-20(10-5-16)40(30,35)36/h2-11,14H,12-13,15H2,1H3,(H2,30,35,36).
What are the key properties of methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate?
methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate has a molecular weight of 593.61 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate is sourced from PubChem (CID 4524812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).