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

C17H21IN4S — CID 173063339

IUPAC2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.I
InChIInChI=1S/C17H20N4S.HI/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;/h3-6,11,19H,7-10H2,1-2H3;1H
InChIKeyNEMRVIFGNHKBES-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.06
Rot. Bonds

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

2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide (PubChem CID 173063339) has the molecular formula C17H21IN4S and a molecular weight of 440.35 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
PubChem CID173063339
Molecular FormulaC17H21IN4S
Molecular Weight440.35 g/mol
Exact Mass440.05
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.I
InChIInChI=1S/C17H20N4S.HI/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;/h3-6,11,19H,7-10H2,1-2H3;1H
InChIKeyNEMRVIFGNHKBES-UHFFFAOYSA-N
XLogP4.06
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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;hydroiodide?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide (CID 173063339) is 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide.
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.I.
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide?
The InChIKey is NEMRVIFGNHKBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.HI/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;/h3-6,11,19H,7-10H2,1-2H3;1H.
What are the key properties of 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide?
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide has a molecular weight of 440.35 g/mol, XLogP of 4.06, 0 rotatable bonds, 1 hydrogen bond donors, and 5 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;hydroiodide is sourced from PubChem (CID 173063339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).