2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide

C17H23N3O5S — CID 110204689

IUPAC2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
SMILESCOc1ccc2cnn(CC(=O)N[C@H](CO)CCSC)c(=O)c2c1OC
InChIInChI=1S/C17H23N3O5S/c1-24-13-5-4-11-8-18-20(17(23)15(11)16(13)25-2)9-14(22)19-12(10-21)6-7-26-3/h4-5,8,12,21H,6-7,9-10H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyZUWRHGMMYPHFFX-LBPRGKRZSA-N
MW381.45 g/mol
LogP0.64
Rot. Bonds9

About 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide

2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide (PubChem CID 110204689) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
PubChem CID110204689
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
SMILESCOc1ccc2cnn(CC(=O)N[C@H](CO)CCSC)c(=O)c2c1OC
InChIInChI=1S/C17H23N3O5S/c1-24-13-5-4-11-8-18-20(17(23)15(11)16(13)25-2)9-14(22)19-12(10-21)6-7-26-3/h4-5,8,12,21H,6-7,9-10H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyZUWRHGMMYPHFFX-LBPRGKRZSA-N
XLogP0.64
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetate
CID 45490728
N-(4-chlorophenyl)-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide
CID 39354909
methyl 3-[[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]amino]propanoate
CID 71710263
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-pyridin-2-ylacetamide
CID 71705829
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 75490330
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide
CID 91822051
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(4-methoxyindol-1-yl)acetamide
CID 121239064
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide
CID 71701010
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 52905386
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
CID 91639274
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[1-(2-methoxyethyl)indol-4-yl]acetamide
CID 75490000
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51973992

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide?
The IUPAC name of 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide (CID 110204689) is 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide?
The canonical SMILES for 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide is COc1ccc2cnn(CC(=O)N[C@H](CO)CCSC)c(=O)c2c1OC.
What is the InChIKey of 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide?
The InChIKey is ZUWRHGMMYPHFFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-24-13-5-4-11-8-18-20(17(23)15(11)16(13)25-2)9-14(22)19-12(10-21)6-7-26-3/h4-5,8,12,21H,6-7,9-10H2,1-3H3,(H,19,22)/t12-/m0/s1.
What are the key properties of 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide?
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide has a molecular weight of 381.45 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide is sourced from PubChem (CID 110204689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).