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14121-47-2 | 1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-(3-methoxypropyl)- (9CI)
CAS No: 14121-47-2 Catalog No: AG001G2C MDL No:
Product Description
Catalog Number:
AG001G2C
Chemical Name:
1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-(3-methoxypropyl)- (9CI)
CAS Number:
14121-47-2
Molecular Formula:
C22H33NO3S
Molecular Weight:
391.5673
IUPAC Name:
14-(3-methoxypropyl)-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
InChI:
InChI=1S/C22H17NO3S/c1-26-12-4-11-23-21(24)15-8-7-14-13-5-2-3-6-17(13)27-18-10-9-16(22(23)25)19(15)20(14)18/h2-3,5-10H,4,11-12H2,1H3
InChI Key:
GIEARNNTYXJWQQ-UHFFFAOYSA-N
SMILES:
COCCCn1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c(s3)cccc1
EC Number:
237-974-3
Properties
Complexity:
610
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.093g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
375.442g/mol
Monoisotopic Mass:
375.093g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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