Methyl 7,7-dioxo-2H,6H-benzo(e)isoxazolo(4',5'-4,3)thiino(5,6-c)thiin-3-carboxylate

HCID 341850

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Basic information

CAS: 74122-61-5
Standard SMILES: COC(=O)c1noc2c1CSC1=C2CS(=O)(=O)c2ccccc21
InChIKey: AAHIJSKEGCKBMD-UHFFFAOYSA-N
Molecular formula: C15H11NO5S2
Average molar mass: 349.4 g/mol
Monoisotopic mass: 349.0078648

Names & identifiers

Preferred name: Methyl 7,7-dioxo-2H,6H-benzo(e)isoxazolo(4',5'-4,3)thiino(5,6-c)thiin-3-carboxylate
IUPAC: methyl 8,8-dioxo-12-oxa-8λ6,17-dithia-13-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15),13-hexaene-14-carboxylate

Names & synonyms

74122-61-5WYX683RMH2NSC375959UNII-WYX683RMH2NSC 375959Methyl 7,7-dioxo-2H,6H-benzo(e)isoxazolo(4',5'-4,3)thiino(5,6-c)thiin-3-carboxylateCHEMBL368453NSC-375959Methyl 4H,11H-(1)benzothiopyrano(3',4':5,6)thiopyrano(3,4-d)isoxazole-1-carboxylate 5,5-dioxideMethyl 7,7-dioxo-2H,6H-benzo[e]isoxazolo[4',5'-4,3]thiino[5,6-c]thiin-3-carboxylateMethyl 4H,11H-[1]Benzothiopyrano[3',4':5,6]thiopyrano[3,4-d]isoxazole-1-carboxylate 5,5-dioxideDTXSID50225069

Show more names

BDBM500568464H,11H-[1]Benzothiopyrano[3',4':5,6]thiopyrano[3,4-d]isoxazole-1-carboxylic acid, methyl ester, 5,5-dioxide6,6-Dioxo-6,12-dihydro-7H-15-oxa-6lambda*6*,11-dithia-16-aza-cyclopenta[a]phenanthrene-17-carboxylic acid methyl esterMethyl 5,5-dioxo-5,11-dihydro-4H-5lambda~6~-[1]benzothiopyrano[3',4':5,6]thiopyrano[3,4-d][1,2]oxazole-1-carboxylate

Database identifiers

CAS: 74122-61-5
PubChem CID: 341850
DTXSID

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 120 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 23
Formal charge: 0
Complexity: 653

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