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

C37H36ClN5O8S — CID 157490708

IUPACmethyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCOC(=O)c1cc(-c2cccn2C)c(C)cc1NC(=O)Oc1ccc(Cl)cc1.Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cccn1C
InChIInChI=1S/C21H19ClN2O4.C16H17N3O4S/c1-13-11-18(23-21(26)28-15-8-6-14(22)7-9-15)17(20(25)27-3)12-16(13)19-5-4-10-24(19)2;1-10-7-13-12(8-11(10)14-5-4-6-18(14)2)15(20)19(16(21)17-13)9-24(3,22)23/h4-12H,1-3H3,(H,23,26);4-8H,9H2,1-3H3,(H,17,21)
InChIKeyBXFUZKZAPMHDNP-UHFFFAOYSA-N
MW746.24 g/mol
LogP6.06
Rot. Bonds7

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

methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (PubChem CID 157490708) has the molecular formula C37H36ClN5O8S and a molecular weight of 746.24 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
PubChem CID157490708
Molecular FormulaC37H36ClN5O8S
Molecular Weight746.24 g/mol
Exact Mass745.20
IUPAC Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCOC(=O)c1cc(-c2cccn2C)c(C)cc1NC(=O)Oc1ccc(Cl)cc1.Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cccn1C
InChIInChI=1S/C21H19ClN2O4.C16H17N3O4S/c1-13-11-18(23-21(26)28-15-8-6-14(22)7-9-15)17(20(25)27-3)12-16(13)19-5-4-10-24(19)2;1-10-7-13-12(8-11(10)14-5-4-6-18(14)2)15(20)19(16(21)17-13)9-24(3,22)23/h4-12H,1-3H3,(H,23,26);4-8H,9H2,1-3H3,(H,17,21)
InChIKeyBXFUZKZAPMHDNP-UHFFFAOYSA-N
XLogP6.06
TPSA163.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.24
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-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-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (CID 157490708) is methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is COC(=O)c1cc(-c2cccn2C)c(C)cc1NC(=O)Oc1ccc(Cl)cc1.Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cccn1C.
What is the InChIKey of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The InChIKey is BXFUZKZAPMHDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4.C16H17N3O4S/c1-13-11-18(23-21(26)28-15-8-6-14(22)7-9-15)17(20(25)27-3)12-16(13)19-5-4-10-24(19)2;1-10-7-13-12(8-11(10)14-5-4-6-18(14)2)15(20)19(16(21)17-13)9-24(3,22)23/h4-12H,1-3H3,(H,23,26);4-8H,9H2,1-3H3,(H,17,21).
What are the key properties of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione has a molecular weight of 746.24 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 157490708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).