4-Mercapto-2H,5H,13H-pyrido(1,2-a)thiopyrano(2',3':4,5)thiopyrano(2,3-d)pyrimidine-2,5,13-trithione

HCID 334396

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Basic information

CAS: 66153-97-7
Standard SMILES: S=c1cc(S)sc2c1c(=S)sc1nc3ccccn3c(=S)c12
InChIKey: NIHGCCMMYBPCPG-UHFFFAOYSA-N
Molecular formula: C14H6N2S6
Average molar mass: 394.6 g/mol
Monoisotopic mass: 393.88552524

Names & identifiers

Preferred name: 4-Mercapto-2H,5H,13H-pyrido(1,2-a)thiopyrano(2',3':4,5)thiopyrano(2,3-d)pyrimidine-2,5,13-trithione
IUPAC: 4-sulfanyl-3,9-dithia-11,17-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,11,13,15-hexaene-6,8,18-trithione

Names & synonyms

66153-97-7L011EE8UO5NSC339490NSC 339490UNII-L011EE8UO54-Mercapto-2H,5H,13H-pyrido(1,2-a)thiopyrano(2',3':4,5)thiopyrano(2,3-d)pyrimidine-2,5,13-trithioneNSC-3394904-Mercapto-2H,5H,13H-pyrido[1,2-a]thiopyrano[2',3':4,5]thiopyrano[2,3-d]pyrimidine-2,5,13-trithionesulfanyl[?]trithioneCHEMBL1968629DTXSID80984632NCI60_003005

Show more names

2H,5H,13H-PYRIDO(1,2-A)THIOPYRANO(2',3':4,5)THIOPYRANO(2,3-D)PYRIMIDINE-2,5,13-TRITHIONE, 4-MERCAPTO-4-Sulfanyl-2H,5H,13H-pyrido[1,2-a]thiopyrano[2',3':4,5]thiopyrano[2,3-d]pyrimidine-2,5,13-trithione

Database identifiers

CAS: 66153-97-7
PubChem CID: 334396
DTXSID: DTXSID80984632
ChEMBL: CHEMBL1968629
UNII: L011EE8UO5

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 163 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 0
Heavy atoms: 22
Formal charge: 0
Complexity: 853

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