methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate

C25H21ClFN3O5S2 — CID 4183050

IUPACmethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(SCc3c(F)cccc3Cl)nc2c1
InChIInChI=1S/C25H21ClFN3O5S2/c1-35-24(32)16-7-10-18-22(13-16)29-25(36-14-19-20(26)3-2-4-21(19)27)30(23(18)31)12-11-15-5-8-17(9-6-15)37(28,33)34/h2-10,13H,11-12,14H2,1H3,(H2,28,33,34)
InChIKeyGEQWMJMKIOVNEZ-UHFFFAOYSA-N
MW562.04 g/mol
LogP4.16
Rot. Bonds8

About methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate

methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (PubChem CID 4183050) has the molecular formula C25H21ClFN3O5S2 and a molecular weight of 562.04 g/mol. Its IUPAC name is methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
PubChem CID4183050
Molecular FormulaC25H21ClFN3O5S2
Molecular Weight562.04 g/mol
Exact Mass561.06
IUPAC Namemethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(SCc3c(F)cccc3Cl)nc2c1
InChIInChI=1S/C25H21ClFN3O5S2/c1-35-24(32)16-7-10-18-22(13-16)29-25(36-14-19-20(26)3-2-4-21(19)27)30(23(18)31)12-11-15-5-8-17(9-6-15)37(28,33)34/h2-10,13H,11-12,14H2,1H3,(H2,28,33,34)
InChIKeyGEQWMJMKIOVNEZ-UHFFFAOYSA-N
XLogP4.16
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.04
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]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 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate
CID 4524812
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003
methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4299699
ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101586
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-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
CID 155814228
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 4112310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (CID 4183050) is methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(SCc3c(F)cccc3Cl)nc2c1.
What is the InChIKey of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
The InChIKey is GEQWMJMKIOVNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O5S2/c1-35-24(32)16-7-10-18-22(13-16)29-25(36-14-19-20(26)3-2-4-21(19)27)30(23(18)31)12-11-15-5-8-17(9-6-15)37(28,33)34/h2-10,13H,11-12,14H2,1H3,(H2,28,33,34).
What are the key properties of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate has a molecular weight of 562.04 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is sourced from PubChem (CID 4183050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).