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

C20H26N4S — CID 135704095

IUPAC2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCCN1CCN(C2=Nc3ccccc3Nc3sc(CC)cc32)CC1
InChIInChI=1S/C20H26N4S/c1-3-9-23-10-12-24(13-11-23)19-16-14-15(4-2)25-20(16)22-18-8-6-5-7-17(18)21-19/h5-8,14,22H,3-4,9-13H2,1-2H3
InChIKeyVWPIOKJPHKDXPH-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.47
Rot. Bonds3

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

2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135704095) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135704095
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCCN1CCN(C2=Nc3ccccc3Nc3sc(CC)cc32)CC1
InChIInChI=1S/C20H26N4S/c1-3-9-23-10-12-24(13-11-23)19-16-14-15(4-2)25-20(16)22-18-8-6-5-7-17(18)21-19/h5-8,14,22H,3-4,9-13H2,1-2H3
InChIKeyVWPIOKJPHKDXPH-UHFFFAOYSA-N
XLogP4.47
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.47
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-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135704095) is 2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is CCCN1CCN(C2=Nc3ccccc3Nc3sc(CC)cc32)CC1.
What is the InChIKey of 2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is VWPIOKJPHKDXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c1-3-9-23-10-12-24(13-11-23)19-16-14-15(4-2)25-20(16)22-18-8-6-5-7-17(18)21-19/h5-8,14,22H,3-4,9-13H2,1-2H3.
What are the key properties of 2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 354.52 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135704095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).