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

C24H25N3O2S — CID 135425693

IUPAC5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(CC)cc32)cc1OCC
InChIInChI=1S/C24H25N3O2S/c1-4-16-9-11-19-18(14-16)23(26-27-24(25-19)22-8-7-13-30-22)17-10-12-20(28-5-2)21(15-17)29-6-3/h7-15H,4-6H2,1-3H3,(H,25,27)
InChIKeyWUIGBZOPIYKEID-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.54
Rot. Bonds7

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

5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425693) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135425693
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(CC)cc32)cc1OCC
InChIInChI=1S/C24H25N3O2S/c1-4-16-9-11-19-18(14-16)23(26-27-24(25-19)22-8-7-13-30-22)17-10-12-20(28-5-2)21(15-17)29-6-3/h7-15H,4-6H2,1-3H3,(H,25,27)
InChIKeyWUIGBZOPIYKEID-UHFFFAOYSA-N
XLogP5.54
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.54
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-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135425693) is 5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(CC)cc32)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is WUIGBZOPIYKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-4-16-9-11-19-18(14-16)23(26-27-24(25-19)22-8-7-13-30-22)17-10-12-20(28-5-2)21(15-17)29-6-3/h7-15H,4-6H2,1-3H3,(H,25,27).
What are the key properties of 5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 419.55 g/mol, XLogP of 5.54, 7 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-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).