2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid

C17H19N3O4S — CID 119210876

IUPAC2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid
SMILESCn1nc(CC(=O)N2CCSCC2CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H19N3O4S/c1-19-17(24)13-5-3-2-4-12(13)14(18-19)9-15(21)20-6-7-25-10-11(20)8-16(22)23/h2-5,11H,6-10H2,1H3,(H,22,23)
InChIKeyDGTDSVPFQIHPRJ-UHFFFAOYSA-N
MW361.42 g/mol
LogP0.89
Rot. Bonds4

About 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210876) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210876
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid
SMILESCn1nc(CC(=O)N2CCSCC2CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H19N3O4S/c1-19-17(24)13-5-3-2-4-12(13)14(18-19)9-15(21)20-6-7-25-10-11(20)8-16(22)23/h2-5,11H,6-10H2,1H3,(H,22,23)
InChIKeyDGTDSVPFQIHPRJ-UHFFFAOYSA-N
XLogP0.89
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 120520582
(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125149122
2-[4-[2-[(2-phenylacetyl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210083
2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210376
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[methyl-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]acetic acid
CID 119136397
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 119577518
2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210347
2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210440
2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 66443310
2-methyl-4-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]phthalazin-1-one
CID 55379468

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid (CID 119210876) is 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid is Cn1nc(CC(=O)N2CCSCC2CC(=O)O)c2ccccc2c1=O.
What is the InChIKey of 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is DGTDSVPFQIHPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-19-17(24)13-5-3-2-4-12(13)14(18-19)9-15(21)20-6-7-25-10-11(20)8-16(22)23/h2-5,11H,6-10H2,1H3,(H,22,23).
What are the key properties of 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 361.42 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).