5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

C22H20FN3O2S — CID 135425496

IUPAC5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(F)cc32)cc1OCC
InChIInChI=1S/C22H20FN3O2S/c1-3-27-18-10-7-14(12-19(18)28-4-2)21-16-13-15(23)8-9-17(16)24-22(26-25-21)20-6-5-11-29-20/h5-13H,3-4H2,1-2H3,(H,24,26)
InChIKeyHZIFJMSLGQFEQA-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.12
Rot. Bonds6

About 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425496) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135425496
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(F)cc32)cc1OCC
InChIInChI=1S/C22H20FN3O2S/c1-3-27-18-10-7-14(12-19(18)28-4-2)21-16-13-15(23)8-9-17(16)24-22(26-25-21)20-6-5-11-29-20/h5-13H,3-4H2,1-2H3,(H,24,26)
InChIKeyHZIFJMSLGQFEQA-UHFFFAOYSA-N
XLogP5.12
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135425496) is 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(F)cc32)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is HZIFJMSLGQFEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-3-27-18-10-7-14(12-19(18)28-4-2)21-16-13-15(23)8-9-17(16)24-22(26-25-21)20-6-5-11-29-20/h5-13H,3-4H2,1-2H3,(H,24,26).
What are the key properties of 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 409.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).