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488862-00-6 | 2-methoxy-7,7-dimethyl-10-thioxo-7,10-dihydro[1,2]dithiolo[3,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione
CAS No: 488862-00-6 Catalog No: AG018WQA MDL No:
Product Description
Catalog Number:
AG018WQA
Chemical Name:
2-methoxy-7,7-dimethyl-10-thioxo-7,10-dihydro[1,2]dithiolo[3,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione
CAS Number:
488862-00-6
Molecular Formula:
C15H11NO3S3
Molecular Weight:
349.4477
IUPAC Name:
13-methoxy-7,7-dimethyl-3-sulfanylidene-4,5-dithia-8-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),11,13-tetraene-9,10-dione
InChI:
InChI=1S/C15H11NO3S3/c1-15(2)12-9(14(20)22-21-12)7-4-6(19-3)5-8-10(7)16(15)13(18)11(8)17/h4-5H,1-3H3
InChI Key:
MQPQQCFOEPRGTC-UHFFFAOYSA-N
SMILES:
COc1cc2C(=O)C(=O)N3c2c(c1)c1c(=S)ssc1C3(C)C
Properties
Complexity:
642
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.99g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
349.437g/mol
Monoisotopic Mass:
348.99g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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