[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C19H19N3O4S — CID 8627422

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C19H19N3O4S/c1-21(10-13-7-8-27-12-13)17(23)11-26-18(24)9-16-14-5-3-4-6-15(14)19(25)22(2)20-16/h3-8,12H,9-11H2,1-2H3
InChIKeyHLWRYGMIJSXVDQ-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.74
Rot. Bonds6

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 8627422) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID8627422
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C19H19N3O4S/c1-21(10-13-7-8-27-12-13)17(23)11-26-18(24)9-16-14-5-3-4-6-15(14)19(25)22(2)20-16/h3-8,12H,9-11H2,1-2H3
InChIKeyHLWRYGMIJSXVDQ-UHFFFAOYSA-N
XLogP1.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 9231185
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425479
N-methoxy-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 47113059
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 9393446
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,2-diphenylacetate
CID 9229252
2-[methyl-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]acetic acid
CID 119136397
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627574
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645098
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 34425687
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46607524
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8945124
[3-(methoxymethyl)-1,2-oxazol-4-yl]methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 167857970

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 8627422) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is CN(Cc1ccsc1)C(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is HLWRYGMIJSXVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-21(10-13-7-8-27-12-13)17(23)11-26-18(24)9-16-14-5-3-4-6-15(14)19(25)22(2)20-16/h3-8,12H,9-11H2,1-2H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 385.45 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 8627422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).