methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate

C16H15N3O5S2 — CID 71779507

IUPACmethyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C16H15N3O5S2/c1-19-15(20)11-6-4-3-5-10(11)12(18-19)9-17-26(22,23)13-7-8-25-14(13)16(21)24-2/h3-8,17H,9H2,1-2H3
InChIKeyBMBOHRLELFHIEY-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.26
Rot. Bonds5

About methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate

methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate (PubChem CID 71779507) has the molecular formula C16H15N3O5S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate
PubChem CID71779507
Molecular FormulaC16H15N3O5S2
Molecular Weight393.45 g/mol
Exact Mass393.05
IUPAC Namemethyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C16H15N3O5S2/c1-19-15(20)11-6-4-3-5-10(11)12(18-19)9-17-26(22,23)13-7-8-25-14(13)16(21)24-2/h3-8,17H,9H2,1-2H3
InChIKeyBMBOHRLELFHIEY-UHFFFAOYSA-N
XLogP1.26
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate (CID 71779507) is methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCc1nn(C)c(=O)c2ccccc12.
What is the InChIKey of methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is BMBOHRLELFHIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S2/c1-19-15(20)11-6-4-3-5-10(11)12(18-19)9-17-26(22,23)13-7-8-25-14(13)16(21)24-2/h3-8,17H,9H2,1-2H3.
What are the key properties of methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methyl-4-oxophthalazin-1-yl)methylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 71779507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).