2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine

C17H19N4OS- — CID 18315391

IUPAC2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)N([O-])c1ccccc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H19N4OS/c1-12-11-13-16(20-9-7-19(2)8-10-20)18-14-5-3-4-6-15(14)21(22)17(13)23-12/h3-6,11H,7-10H2,1-2H3/q-1
InChIKeyHEIVNMUESQMRCA-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.33
Rot. Bonds

About 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine

2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine (PubChem CID 18315391) has the molecular formula C17H19N4OS- and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine
PubChem CID18315391
Molecular FormulaC17H19N4OS-
Molecular Weight327.43 g/mol
Exact Mass327.13
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)N([O-])c1ccccc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H19N4OS/c1-12-11-13-16(20-9-7-19(2)8-10-20)18-14-5-3-4-6-15(14)21(22)17(13)23-12/h3-6,11H,7-10H2,1-2H3/q-1
InChIKeyHEIVNMUESQMRCA-UHFFFAOYSA-N
XLogP3.33
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine (CID 18315391) is 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine is Cc1cc2c(s1)N([O-])c1ccccc1N=C2N1CCN(C)CC1.
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine?
The InChIKey is HEIVNMUESQMRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N4OS/c1-12-11-13-16(20-9-7-19(2)8-10-20)18-14-5-3-4-6-15(14)21(22)17(13)23-12/h3-6,11H,7-10H2,1-2H3/q-1.
What are the key properties of 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine?
2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine has a molecular weight of 327.43 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 18315391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).