3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide

C15H13N3O2S — CID 2484434

IUPAC3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCc2cccs2)c2ccccc2c1=O
InChIInChI=1S/C15H13N3O2S/c1-18-15(20)12-7-3-2-6-11(12)13(17-18)14(19)16-9-10-5-4-8-21-10/h2-8H,9H2,1H3,(H,16,19)
InChIKeyILBJROOTUGIVFE-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.92
Rot. Bonds3

About 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide

3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide (PubChem CID 2484434) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
PubChem CID2484434
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCc2cccs2)c2ccccc2c1=O
InChIInChI=1S/C15H13N3O2S/c1-18-15(20)12-7-3-2-6-11(12)13(17-18)14(19)16-9-10-5-4-8-21-10/h2-8H,9H2,1H3,(H,16,19)
InChIKeyILBJROOTUGIVFE-UHFFFAOYSA-N
XLogP1.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide (CID 2484434) is 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide is Cn1nc(C(=O)NCc2cccs2)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The InChIKey is ILBJROOTUGIVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-18-15(20)12-7-3-2-6-11(12)13(17-18)14(19)16-9-10-5-4-8-21-10/h2-8H,9H2,1H3,(H,16,19).
What are the key properties of 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide has a molecular weight of 299.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide is sourced from PubChem (CID 2484434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).