N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide

C16H14N4O3S — CID 18567084

IUPACN'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H14N4O3S/c21-14-12-6-2-1-5-11(12)13(19-20-14)9-18-16(23)15(22)17-8-10-4-3-7-24-10/h1-7H,8-9H2,(H,17,22)(H,18,23)(H,20,21)
InChIKeyIUYNOWXFKQOECF-UHFFFAOYSA-N
MW342.38 g/mol
LogP0.92
Rot. Bonds4

About N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide

N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide (PubChem CID 18567084) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide
PubChem CID18567084
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC NameN'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H14N4O3S/c21-14-12-6-2-1-5-11(12)13(19-20-14)9-18-16(23)15(22)17-8-10-4-3-7-24-10/h1-7H,8-9H2,(H,17,22)(H,18,23)(H,20,21)
InChIKeyIUYNOWXFKQOECF-UHFFFAOYSA-N
XLogP0.92
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789692
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)oxamide
CID 18567098
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate
CID 43996615
2-(2-methylphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734350
2-(4-oxo-3H-phthalazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 171679450
3,5-dimethyl-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 7185876
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356
3-(4-fluorophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
CID 110734347
4-(hydroxymethyl)-2H-phthalazin-1-one
CID 12649892
2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 43996606
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 32753667

Frequently Asked Questions

What is the IUPAC name of N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide (CID 18567084) is N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide is O=C(NCc1cccs1)C(=O)NCc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide?
The InChIKey is IUYNOWXFKQOECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-14-12-6-2-1-5-11(12)13(19-20-14)9-18-16(23)15(22)17-8-10-4-3-7-24-10/h1-7H,8-9H2,(H,17,22)(H,18,23)(H,20,21).
What are the key properties of N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide?
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide has a molecular weight of 342.38 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 18567084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).