2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid

C21H20N2O4S — CID 120520582

IUPAC2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)Cn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-19(22-9-10-28-13-14(22)11-20(25)26)12-23-17-7-3-1-5-15(17)21(27)16-6-2-4-8-18(16)23/h1-8,14H,9-13H2,(H,25,26)
InChIKeyOVNLLLIYXYGBPP-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.57
Rot. Bonds4

About 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520582) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520582
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)Cn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-19(22-9-10-28-13-14(22)11-20(25)26)12-23-17-7-3-1-5-15(17)21(27)16-6-2-4-8-18(16)23/h1-8,14H,9-13H2,(H,25,26)
InChIKeyOVNLLLIYXYGBPP-UHFFFAOYSA-N
XLogP2.57
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210234
10-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]acridin-9-one;hydrochloride
CID 119632340
2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210876
1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355662
2-[4-[2-[(2-phenylacetyl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210083
2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210440
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210347
2-[4-[(2R)-2-amino-2-phenylacetyl]thiomorpholin-3-yl]acetic acid
CID 66444371
2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66443081
10-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]acridin-9-one
CID 119471378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid (CID 120520582) is 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)Cn1c2ccccc2c(=O)c2ccccc21.
What is the InChIKey of 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is OVNLLLIYXYGBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-19(22-9-10-28-13-14(22)11-20(25)26)12-23-17-7-3-1-5-15(17)21(27)16-6-2-4-8-18(16)23/h1-8,14H,9-13H2,(H,25,26).
What are the key properties of 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 396.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).