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

C26H25N3O5S2 — CID 3489132

IUPACmethyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(SCc3ccccc3C)nc2c1
InChIInChI=1S/C26H25N3O5S2/c1-17-5-3-4-6-20(17)16-35-26-28-23-15-19(25(31)34-2)9-12-22(23)24(30)29(26)14-13-18-7-10-21(11-8-18)36(27,32)33/h3-12,15H,13-14,16H2,1-2H3,(H2,27,32,33)
InChIKeyDQGIGWBGTFTCMU-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.67
Rot. Bonds8

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

methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (PubChem CID 3489132) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
PubChem CID3489132
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC Namemethyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(SCc3ccccc3C)nc2c1
InChIInChI=1S/C26H25N3O5S2/c1-17-5-3-4-6-20(17)16-35-26-28-23-15-19(25(31)34-2)9-12-22(23)24(30)29(26)14-13-18-7-10-21(11-8-18)36(27,32)33/h3-12,15H,13-14,16H2,1-2H3,(H2,27,32,33)
InChIKeyDQGIGWBGTFTCMU-UHFFFAOYSA-N
XLogP3.67
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003
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 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4299699
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4194908
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
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
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46370173
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4559423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (CID 3489132) is methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(SCc3ccccc3C)nc2c1.
What is the InChIKey of methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The InChIKey is DQGIGWBGTFTCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-17-5-3-4-6-20(17)16-35-26-28-23-15-19(25(31)34-2)9-12-22(23)24(30)29(26)14-13-18-7-10-21(11-8-18)36(27,32)33/h3-12,15H,13-14,16H2,1-2H3,(H2,27,32,33).
What are the key properties of methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate has a molecular weight of 523.64 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is sourced from PubChem (CID 3489132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).