N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

C18H15NO6S — CID 27307489

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15NO6S/c1-9-13(18(22)19-10-6-7-26(23,24)8-10)14-15(20)11-4-2-3-5-12(11)16(21)17(14)25-9/h2-5,10H,6-8H2,1H3,(H,19,22)/t10-/m1/s1
InChIKeyVZHQWOTXADCMHA-SNVBAGLBSA-N
MW373.39 g/mol
LogP1.28
Rot. Bonds2

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (PubChem CID 27307489) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
PubChem CID27307489
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15NO6S/c1-9-13(18(22)19-10-6-7-26(23,24)8-10)14-15(20)11-4-2-3-5-12(11)16(21)17(14)25-9/h2-5,10H,6-8H2,1H3,(H,19,22)/t10-/m1/s1
InChIKeyVZHQWOTXADCMHA-SNVBAGLBSA-N
XLogP1.28
TPSA110.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2,6-dihydroxybenzamide
CID 103749000
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-(1,1-dioxothiolan-3-yl)-2-methyl-5-oxo-4-phenyl-1,2-oxazole-3-carboxamide
CID 110680868
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 40946836
3-(2-chloro-6-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3508122
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 6597474
2-methyl-3-(morpholine-4-carbonyl)benzo[f][1]benzofuran-4,9-dione
CID 1382504
2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
CID 43245495
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 27023364
N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylthiophene-2-carboxamide
CID 95574609

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (CID 27307489) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The InChIKey is VZHQWOTXADCMHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15NO6S/c1-9-13(18(22)19-10-6-7-26(23,24)8-10)14-15(20)11-4-2-3-5-12(11)16(21)17(14)25-9/h2-5,10H,6-8H2,1H3,(H,19,22)/t10-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide has a molecular weight of 373.39 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is sourced from PubChem (CID 27307489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).