5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

C23H23N3O2S — CID 135403301

IUPAC5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C23H23N3O2S/c1-3-4-13-28-17-9-7-16(8-10-17)22-19-15-18(27-2)11-12-20(19)24-23(26-25-22)21-6-5-14-29-21/h5-12,14-15H,3-4,13H2,1-2H3,(H,24,26)
InChIKeyATJZTIRBENKAIJ-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.37
Rot. Bonds7

About 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135403301) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135403301
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C23H23N3O2S/c1-3-4-13-28-17-9-7-16(8-10-17)22-19-15-18(27-2)11-12-20(19)24-23(26-25-22)21-6-5-14-29-21/h5-12,14-15H,3-4,13H2,1-2H3,(H,24,26)
InChIKeyATJZTIRBENKAIJ-UHFFFAOYSA-N
XLogP5.37
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-ethoxy-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135416506
5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135463773
7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425895
7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135430020
5-(4-butoxyphenyl)-7-chloro-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425551
2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
CID 135425541
5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
CID 135509280
5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425707
5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135531913
5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425693
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040
7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425560

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135403301) is 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is ATJZTIRBENKAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-3-4-13-28-17-9-7-16(8-10-17)22-19-15-18(27-2)11-12-20(19)24-23(26-25-22)21-6-5-14-29-21/h5-12,14-15H,3-4,13H2,1-2H3,(H,24,26).
What are the key properties of 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 405.52 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135403301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).