2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

C20H25FN4S — CID 135704096

IUPAC2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCCN1CCN(C2=Nc3cc(F)ccc3Nc3sc(CC)cc32)CC1
InChIInChI=1S/C20H25FN4S/c1-3-7-24-8-10-25(11-9-24)19-16-13-15(4-2)26-20(16)23-17-6-5-14(21)12-18(17)22-19/h5-6,12-13,23H,3-4,7-11H2,1-2H3
InChIKeyMNOLWXHIEKNQRZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.61
Rot. Bonds3

About 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135704096) has the molecular formula C20H25FN4S and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135704096
Molecular FormulaC20H25FN4S
Molecular Weight372.51 g/mol
Exact Mass372.18
IUPAC Name2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCCN1CCN(C2=Nc3cc(F)ccc3Nc3sc(CC)cc32)CC1
InChIInChI=1S/C20H25FN4S/c1-3-7-24-8-10-25(11-9-24)19-16-13-15(4-2)26-20(16)23-17-6-5-14(21)12-18(17)22-19/h5-6,12-13,23H,3-4,7-11H2,1-2H3
InChIKeyMNOLWXHIEKNQRZ-UHFFFAOYSA-N
XLogP4.61
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135704096) is 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is CCCN1CCN(C2=Nc3cc(F)ccc3Nc3sc(CC)cc32)CC1.
What is the InChIKey of 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is MNOLWXHIEKNQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4S/c1-3-7-24-8-10-25(11-9-24)19-16-13-15(4-2)26-20(16)23-17-6-5-14(21)12-18(17)22-19/h5-6,12-13,23H,3-4,7-11H2,1-2H3.
What are the key properties of 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 372.51 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-fluoro-4-(4-propylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135704096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).