2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide

C20H20N4O4S — CID 9417067

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O4S/c1-23(11-17(25)21-15-9-5-6-10-16(15)29-2)18(26)12-24-20(28)14-8-4-3-7-13(14)19(27)22-24/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,27)
InChIKeyOSSFFQGJLXZBLE-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.51
Rot. Bonds6

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide (PubChem CID 9417067) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
PubChem CID9417067
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O4S/c1-23(11-17(25)21-15-9-5-6-10-16(15)29-2)18(26)12-24-20(28)14-8-4-3-7-13(14)19(27)22-24/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,27)
InChIKeyOSSFFQGJLXZBLE-UHFFFAOYSA-N
XLogP1.51
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide with MolForge

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 86833526
N-methyl-3-(4-methylphenyl)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768176
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461
2-[[2-[benzyl(methyl)amino]acetyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 51223505
(3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide
CID 38762946
N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 30594377
2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 7780066
N-[(2,4-difluorophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 55537248
2-(6-chloroindol-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 55997834
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-naphthalen-1-yloxybutanamide
CID 55718491
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 41312473
3,5-dichloro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417026

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide (CID 9417067) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide is CSc1ccccc1NC(=O)CN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide?
The InChIKey is OSSFFQGJLXZBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-23(11-17(25)21-15-9-5-6-10-16(15)29-2)18(26)12-24-20(28)14-8-4-3-7-13(14)19(27)22-24/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,27).
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide has a molecular weight of 412.47 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide is sourced from PubChem (CID 9417067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).