3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide

C16H21N3O3S — CID 166239918

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide
SMILESCCN(CCSC)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C16H21N3O3S/c1-3-18(10-11-23-2)14(20)8-9-19-16(22)13-7-5-4-6-12(13)15(21)17-19/h4-7H,3,8-11H2,1-2H3,(H,17,21)
InChIKeyPAOHPLXUFWVGJS-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.29
Rot. Bonds7

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide (PubChem CID 166239918) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide
PubChem CID166239918
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide
SMILESCCN(CCSC)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C16H21N3O3S/c1-3-18(10-11-23-2)14(20)8-9-19-16(22)13-7-5-4-6-12(13)15(21)17-19/h4-7H,3,8-11H2,1-2H3,(H,17,21)
InChIKeyPAOHPLXUFWVGJS-UHFFFAOYSA-N
XLogP1.29
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855628
2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid
CID 119955260
N-cyclohexyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethylpropanamide
CID 24632559
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
CID 95132698
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
N-benzyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-phenylpropanamide
CID 55380970
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methoxyphenyl)-N-methylpropanamide
CID 55887496
N-(3-amino-4-methylpentyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide;hydrochloride
CID 119659171
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119442716

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide (CID 166239918) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide is CCN(CCSC)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide?
The InChIKey is PAOHPLXUFWVGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-18(10-11-23-2)14(20)8-9-19-16(22)13-7-5-4-6-12(13)15(21)17-19/h4-7H,3,8-11H2,1-2H3,(H,17,21).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide has a molecular weight of 335.43 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide is sourced from PubChem (CID 166239918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).