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20886-99-1 | [1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-2-[(4-methyl-1-piperazinyl)methyl]-
CAS No: 20886-99-1 Catalog No: AG002JXX MDL No:
Product Description
Catalog Number:
AG002JXX
Chemical Name:
[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-2-[(4-methyl-1-piperazinyl)methyl]-
CAS Number:
20886-99-1
Molecular Formula:
C16H22N4OS
Molecular Weight:
318.4371
IUPAC Name:
2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
InChI:
InChI=1S/C16H22N4OS/c1-19-6-8-20(9-7-19)10-13-17-15(21)14-11-4-2-3-5-12(11)22-16(14)18-13/h2-10H2,1H3,(H,17,18,21)
InChI Key:
NLALUFJVBQSALB-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)Cc1nc(=O)c2c([nH]1)sc1c2CCCC1
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.151g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.439g/mol
Monoisotopic Mass:
318.151g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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