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

C39H42ClN7O8S — CID 158925709

IUPACmethyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione
SMILESCC(C)c1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C.COC(=O)c1cc(-c2ccnn2C)c(C(C)C)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O4.C17H20N4O4S/c1-13(2)16-12-19(25-22(28)30-15-7-5-14(23)6-8-15)18(21(27)29-4)11-17(16)20-9-10-24-26(20)3;1-10(2)11-8-14-13(7-12(11)15-5-6-18-20(15)3)16(22)21(17(23)19-14)9-26(4,24)25/h5-13H,1-4H3,(H,25,28);5-8,10H,9H2,1-4H3,(H,19,23)
InChIKeyJIKJUGBKWUJUOK-UHFFFAOYSA-N
MW804.33 g/mol
LogP6.48
Rot. Bonds9

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

methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione (PubChem CID 158925709) has the molecular formula C39H42ClN7O8S and a molecular weight of 804.33 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione
PubChem CID158925709
Molecular FormulaC39H42ClN7O8S
Molecular Weight804.33 g/mol
Exact Mass803.25
IUPAC Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione
SMILESCC(C)c1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C.COC(=O)c1cc(-c2ccnn2C)c(C(C)C)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O4.C17H20N4O4S/c1-13(2)16-12-19(25-22(28)30-15-7-5-14(23)6-8-15)18(21(27)29-4)11-17(16)20-9-10-24-26(20)3;1-10(2)11-8-14-13(7-12(11)15-5-6-18-20(15)3)16(22)21(17(23)19-14)9-26(4,24)25/h5-13H,1-4H3,(H,25,28);5-8,10H,9H2,1-4H3,(H,19,23)
InChIKeyJIKJUGBKWUJUOK-UHFFFAOYSA-N
XLogP6.48
TPSA189.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.33
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-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]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione?
The IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione (CID 158925709) is methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione is CC(C)c1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C.COC(=O)c1cc(-c2ccnn2C)c(C(C)C)cc1NC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione?
The InChIKey is JIKJUGBKWUJUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4.C17H20N4O4S/c1-13(2)16-12-19(25-22(28)30-15-7-5-14(23)6-8-15)18(21(27)29-4)11-17(16)20-9-10-24-26(20)3;1-10(2)11-8-14-13(7-12(11)15-5-6-18-20(15)3)16(22)21(17(23)19-14)9-26(4,24)25/h5-13H,1-4H3,(H,25,28);5-8,10H,9H2,1-4H3,(H,19,23).
What are the key properties of methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione?
methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione has a molecular weight of 804.33 g/mol, XLogP of 6.48, 9 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]-5-(2-methylpyrazol-3-yl)-4-propan-2-ylbenzoate;6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-7-propan-2-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 158925709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).