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4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-3-quinolinyl-

HCID 3076791
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Basic information

CAS
132418-54-3
Standard SMILES
Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=S)Nc1cnc2ccccc2c1)C3
InChIKey
SQLNSHJRDGFKBR-UHFFFAOYSA-N
Molecular formula
C28H22ClN7S2
Average molar mass
556.1 g/mol
Monoisotopic mass
555.1066638

Names & identifiers

Preferred name
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-3-quinolinyl-
IUPAC
9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

Names & synonyms

132418-54-34H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-3-quinolinyl-DTXSID00157568RefChem:297825DTXCID3080059SCHEMBL90801756-(2-Chlorophenyl)-1-methyl-N-(quinolin-3-yl)-7,10-dihydro-4H-pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9(8H)-carbothioamide

Database identifiers

CAS
132418-54-3
PubChem CID
3076791
DTXSID
DTXSID00157568

Properties

Computed structural properties

XLogP
4.9
Topological polar surface area
132 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
2
Heavy atoms
38
Formal charge
0
Complexity
922

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