N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide

C14H17N3O3S — CID 118775384

IUPACN-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide
SMILESCCSCC(=O)NCCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C14H17N3O3S/c1-2-21-9-12(18)15-7-8-17-14(20)11-6-4-3-5-10(11)13(19)16-17/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,19)
InChIKeyFWOBRUKHOLRECP-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.56
Rot. Bonds6

About N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide

N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide (PubChem CID 118775384) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide
PubChem CID118775384
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide
SMILESCCSCC(=O)NCCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C14H17N3O3S/c1-2-21-9-12(18)15-7-8-17-14(20)11-6-4-3-5-10(11)13(19)16-17/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,19)
InChIKeyFWOBRUKHOLRECP-UHFFFAOYSA-N
XLogP0.56
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241592
N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 119406745
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 40716703
N-[2-(4-chlorophenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2078312
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 30470832
N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 27682645
methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate
CID 43378338
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 55889266
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(N-methylanilino)ethyl]acetamide
CID 27712493
(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide?
The IUPAC name of N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide (CID 118775384) is N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide.
What is the SMILES notation for N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide?
The canonical SMILES for N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide is CCSCC(=O)NCCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide?
The InChIKey is FWOBRUKHOLRECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-21-9-12(18)15-7-8-17-14(20)11-6-4-3-5-10(11)13(19)16-17/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,19).
What are the key properties of N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide?
N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide has a molecular weight of 307.38 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide is sourced from PubChem (CID 118775384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).