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

C24H28N4O6S2 — CID 4299699

IUPACmethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
SMILESCCCCNC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H28N4O6S2/c1-3-4-12-26-21(29)15-35-24-27-20-14-17(23(31)34-2)7-10-19(20)22(30)28(24)13-11-16-5-8-18(9-6-16)36(25,32)33/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,26,29)(H2,25,32,33)
InChIKeyZEBJIKPZLXLRMV-UHFFFAOYSA-N
MW532.64 g/mol
LogP2.08
Rot. Bonds11

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

methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (PubChem CID 4299699) has the molecular formula C24H28N4O6S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
PubChem CID4299699
Molecular FormulaC24H28N4O6S2
Molecular Weight532.64 g/mol
Exact Mass532.15
IUPAC Namemethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
SMILESCCCCNC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H28N4O6S2/c1-3-4-12-26-21(29)15-35-24-27-20-14-17(23(31)34-2)7-10-19(20)22(30)28(24)13-11-16-5-8-18(9-6-16)36(25,32)33/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,26,29)(H2,25,32,33)
InChIKeyZEBJIKPZLXLRMV-UHFFFAOYSA-N
XLogP2.08
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003
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
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46370173
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4183050
methyl 3-butyl-2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 2488219
methyl 3-butyl-4-oxo-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylquinazoline-7-carboxylate
CID 2488188
methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
CID 7737925
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4622330
N-butyl-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 7738113
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (CID 4299699) is methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is CCCCNC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The InChIKey is ZEBJIKPZLXLRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S2/c1-3-4-12-26-21(29)15-35-24-27-20-14-17(23(31)34-2)7-10-19(20)22(30)28(24)13-11-16-5-8-18(9-6-16)36(25,32)33/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,26,29)(H2,25,32,33).
What are the key properties of methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate has a molecular weight of 532.64 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is sourced from PubChem (CID 4299699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).