[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C23H20ClNO7S — CID 16595684

IUPAC[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H20ClNO7S/c1-12(22(28)25(2)13-9-10-33(30,31)11-13)32-23(29)17-8-7-16-18(19(17)24)21(27)15-6-4-3-5-14(15)20(16)26/h3-8,12-13H,9-11H2,1-2H3
InChIKeyNOZTZKRSUVZREQ-UHFFFAOYSA-N
MW489.93 g/mol
LogP2.31
Rot. Bonds4

About [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16595684) has the molecular formula C23H20ClNO7S and a molecular weight of 489.93 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID16595684
Molecular FormulaC23H20ClNO7S
Molecular Weight489.93 g/mol
Exact Mass489.06
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H20ClNO7S/c1-12(22(28)25(2)13-9-10-33(30,31)11-13)32-23(29)17-8-7-16-18(19(17)24)21(27)15-6-4-3-5-14(15)20(16)26/h3-8,12-13H,9-11H2,1-2H3
InChIKeyNOZTZKRSUVZREQ-UHFFFAOYSA-N
XLogP2.31
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003174
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 41144257
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 9385265
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416793
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 27386460
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 7980488
2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24595012
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55417486
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952656
[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521495

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 16595684) is [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is CC(OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is NOZTZKRSUVZREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO7S/c1-12(22(28)25(2)13-9-10-33(30,31)11-13)32-23(29)17-8-7-16-18(19(17)24)21(27)15-6-4-3-5-14(15)20(16)26/h3-8,12-13H,9-11H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 489.93 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16595684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).