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

C19H22Cl2N4O2S-2 — CID 51371251

IUPAC1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
SMILESCc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.[Cl-].[Cl-]
InChIInChI=1S/C19H22N4O2S.2ClH/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);2*1H/p-2
InChIKeyJTQJFSQQHGPLOX-UHFFFAOYSA-L
MW441.38 g/mol
LogP-3.46
Rot. Bonds2

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

1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride (PubChem CID 51371251) has the molecular formula C19H22Cl2N4O2S-2 and a molecular weight of 441.38 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 dichloride.

Molecular Properties

Compound Name1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
PubChem CID51371251
Molecular FormulaC19H22Cl2N4O2S-2
Molecular Weight441.38 g/mol
Exact Mass440.09
IUPAC Name1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
SMILESCc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.[Cl-].[Cl-]
InChIInChI=1S/C19H22N4O2S.2ClH/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);2*1H/p-2
InChIKeyJTQJFSQQHGPLOX-UHFFFAOYSA-L
XLogP-3.46
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 5-3.46
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 dichloride?
The IUPAC name of 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride (CID 51371251) is 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride.
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 dichloride?
The canonical SMILES for 1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride is Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.[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 dichloride?
The InChIKey is JTQJFSQQHGPLOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H22N4O2S.2ClH/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);2*1H/p-2.
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 dichloride?
1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride has a molecular weight of 441.38 g/mol, XLogP of -3.46, 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 dichloride is sourced from PubChem (CID 51371251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).