[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate

C22H21NO5S — CID 7786570

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
SMILESCN(C(=O)COC(=O)c1c2ccccc2cc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H21NO5S/c1-23(17-10-11-29(26,27)14-17)20(24)13-28-22(25)21-18-8-4-2-6-15(18)12-16-7-3-5-9-19(16)21/h2-9,12,17H,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyHFZHXEQMRBTVBL-KRWDZBQOSA-N
MW411.48 g/mol
LogP2.80
Rot. Bonds4

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 7786570) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
PubChem CID7786570
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
SMILESCN(C(=O)COC(=O)c1c2ccccc2cc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H21NO5S/c1-23(17-10-11-29(26,27)14-17)20(24)13-28-22(25)21-18-8-4-2-6-15(18)12-16-7-3-5-9-19(16)21/h2-9,12,17H,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyHFZHXEQMRBTVBL-KRWDZBQOSA-N
XLogP2.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 5041411
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4015208
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 6599740
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 46661367
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 2486880
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate (CID 7786570) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate is CN(C(=O)COC(=O)c1c2ccccc2cc2ccccc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is HFZHXEQMRBTVBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-23(17-10-11-29(26,27)14-17)20(24)13-28-22(25)21-18-8-4-2-6-15(18)12-16-7-3-5-9-19(16)21/h2-9,12,17H,10-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 7786570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).