1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride

C19H26Cl4N4O2S — CID 135122099

IUPAC1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride
SMILESCc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl.Cl.Cl.Cl
InChIInChI=1S/C19H22N4O2S.4ClH/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22;;;;/h3-6,12H,7-11H2,1-2H3,(H,20,25);4*1H
InChIKeyVPNLGXWIBOLRHS-UHFFFAOYSA-N
MW516.32 g/mol
LogP4.22
Rot. Bonds2

About 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride

1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride (PubChem CID 135122099) has the molecular formula C19H26Cl4N4O2S and a molecular weight of 516.32 g/mol. Its IUPAC name is 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride.

Molecular Properties

Compound Name1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride
PubChem CID135122099
Molecular FormulaC19H26Cl4N4O2S
Molecular Weight516.32 g/mol
Exact Mass514.05
IUPAC Name1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride
SMILESCc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl.Cl.Cl.Cl
InChIInChI=1S/C19H22N4O2S.4ClH/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22;;;;/h3-6,12H,7-11H2,1-2H3,(H,20,25);4*1H
InChIKeyVPNLGXWIBOLRHS-UHFFFAOYSA-N
XLogP4.22
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride?
The IUPAC name of 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride (CID 135122099) is 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride.
What is the SMILES notation for 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride?
The canonical SMILES for 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride is Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl.Cl.Cl.Cl.
What is the InChIKey of 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride?
The InChIKey is VPNLGXWIBOLRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S.4ClH/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22;;;;/h3-6,12H,7-11H2,1-2H3,(H,20,25);4*1H.
What are the key properties of 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride?
1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride has a molecular weight of 516.32 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;tetrahydrochloride is sourced from PubChem (CID 135122099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).