methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione

C35H34ClN7O8S — CID 158958572

IUPACmethyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCOC(=O)c1cc(-c2cnn(C)c2)c(C)cc1NC(=O)Oc1ccc(Cl)cc1.Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cnn(C)c1
InChIInChI=1S/C20H18ClN3O4.C15H16N4O4S/c1-12-8-18(23-20(26)28-15-6-4-14(21)5-7-15)17(19(25)27-3)9-16(12)13-10-22-24(2)11-13;1-9-4-13-12(5-11(9)10-6-16-18(2)7-10)14(20)19(15(21)17-13)8-24(3,22)23/h4-11H,1-3H3,(H,23,26);4-7H,8H2,1-3H3,(H,17,21)
InChIKeyJMICNJWGYODNKR-UHFFFAOYSA-N
MW748.22 g/mol
LogP4.85
Rot. Bonds7

About methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione

methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (PubChem CID 158958572) has the molecular formula C35H34ClN7O8S and a molecular weight of 748.22 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
PubChem CID158958572
Molecular FormulaC35H34ClN7O8S
Molecular Weight748.22 g/mol
Exact Mass747.19
IUPAC Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCOC(=O)c1cc(-c2cnn(C)c2)c(C)cc1NC(=O)Oc1ccc(Cl)cc1.Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cnn(C)c1
InChIInChI=1S/C20H18ClN3O4.C15H16N4O4S/c1-12-8-18(23-20(26)28-15-6-4-14(21)5-7-15)17(19(25)27-3)9-16(12)13-10-22-24(2)11-13;1-9-4-13-12(5-11(9)10-6-16-18(2)7-10)14(20)19(15(21)17-13)8-24(3,22)23/h4-11H,1-3H3,(H,23,26);4-7H,8H2,1-3H3,(H,17,21)
InChIKeyJMICNJWGYODNKR-UHFFFAOYSA-N
XLogP4.85
TPSA189.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.22
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (CID 158958572) is methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is COC(=O)c1cc(-c2cnn(C)c2)c(C)cc1NC(=O)Oc1ccc(Cl)cc1.Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cnn(C)c1.
What is the InChIKey of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The InChIKey is JMICNJWGYODNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4.C15H16N4O4S/c1-12-8-18(23-20(26)28-15-6-4-14(21)5-7-15)17(19(25)27-3)9-16(12)13-10-22-24(2)11-13;1-9-4-13-12(5-11(9)10-6-16-18(2)7-10)14(20)19(15(21)17-13)8-24(3,22)23/h4-11H,1-3H3,(H,23,26);4-7H,8H2,1-3H3,(H,17,21).
What are the key properties of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione has a molecular weight of 748.22 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrazol-4-yl)benzoate;7-methyl-6-(1-methylpyrazol-4-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 158958572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).