2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)

C21H26F6N4O2S — CID 139146451

IUPAC2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.OCC(F)(F)F.OCC(F)(F)F
InChIInChI=1S/C17H20N4S.2C2H3F3O/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;2*3-2(4,5)1-6/h3-6,11,19H,7-10H2,1-2H3;2*6H,1H2
InChIKeyYZKQPCPUAPVKDO-UHFFFAOYSA-N
MW512.52 g/mol
LogP4.52
Rot. Bonds

About 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)

2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol) (PubChem CID 139146451) has the molecular formula C21H26F6N4O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol).

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
PubChem CID139146451
Molecular FormulaC21H26F6N4O2S
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.OCC(F)(F)F.OCC(F)(F)F
InChIInChI=1S/C17H20N4S.2C2H3F3O/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;2*3-2(4,5)1-6/h3-6,11,19H,7-10H2,1-2H3;2*6H,1H2
InChIKeyYZKQPCPUAPVKDO-UHFFFAOYSA-N
XLogP4.52
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol) (CID 139146451) is 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol).
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol) is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.OCC(F)(F)F.OCC(F)(F)F.
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)?
The InChIKey is YZKQPCPUAPVKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.2C2H3F3O/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;2*3-2(4,5)1-6/h3-6,11,19H,7-10H2,1-2H3;2*6H,1H2.
What are the key properties of 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)?
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol) has a molecular weight of 512.52 g/mol, XLogP of 4.52, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol) is sourced from PubChem (CID 139146451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).