4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide

C15H13N3O2S — CID 62843922

IUPAC4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide
SMILESCC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1ccsc1
InChIInChI=1S/C15H13N3O2S/c1-9(10-6-7-21-8-10)16-15(20)13-11-4-2-3-5-12(11)14(19)18-17-13/h2-9H,1H3,(H,16,20)(H,18,19)
InChIKeyXQKJFKLUTNETBJ-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.48
Rot. Bonds3

About 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide

4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide (PubChem CID 62843922) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide
PubChem CID62843922
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide
SMILESCC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1ccsc1
InChIInChI=1S/C15H13N3O2S/c1-9(10-6-7-21-8-10)16-15(20)13-11-4-2-3-5-12(11)14(19)18-17-13/h2-9H,1H3,(H,16,20)(H,18,19)
InChIKeyXQKJFKLUTNETBJ-UHFFFAOYSA-N
XLogP2.48
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 17441646
N-[(1S)-2-methyl-1-phenylpropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31355541
N-[1-(methylamino)-1-oxopropan-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 47342650
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
4-amino-5-ethyl-N-(1-thiophen-3-ylethyl)-1H-pyrazole-3-carboxamide
CID 62841807
N-[1-(2,5-dimethylphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 42907042
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N-(1-cyclopropylethyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43400571
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
3-amino-N-(1-thiophen-3-ylethyl)pyridine-2-carboxamide
CID 104742232

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide (CID 62843922) is 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide is CC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1ccsc1.
What is the InChIKey of 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide?
The InChIKey is XQKJFKLUTNETBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9(10-6-7-21-8-10)16-15(20)13-11-4-2-3-5-12(11)14(19)18-17-13/h2-9H,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide?
4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide has a molecular weight of 299.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(1-thiophen-3-ylethyl)-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 62843922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).