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

C18H22N4S — CID 135409490

IUPAC2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIInChI=1S/C18H22N4S/c1-3-13-12-14-17(22-10-8-21(2)9-11-22)19-15-6-4-5-7-16(15)20-18(14)23-13/h4-7,12,20H,3,8-11H2,1-2H3
InChIKeyMDESDPDMUPPFJQ-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.69
Rot. Bonds1

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

2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135409490) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135409490
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIInChI=1S/C18H22N4S/c1-3-13-12-14-17(22-10-8-21(2)9-11-22)19-15-6-4-5-7-16(15)20-18(14)23-13/h4-7,12,20H,3,8-11H2,1-2H3
InChIKeyMDESDPDMUPPFJQ-UHFFFAOYSA-N
XLogP3.69
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135409490) is 2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is CCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.
What is the InChIKey of 2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is MDESDPDMUPPFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-3-13-12-14-17(22-10-8-21(2)9-11-22)19-15-6-4-5-7-16(15)20-18(14)23-13/h4-7,12,20H,3,8-11H2,1-2H3.
What are the key properties of 2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 326.47 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135409490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).