2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

C23H23N3O2S — CID 135427545

IUPAC2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(C(C)C)cc3C(c3cccs3)=NN2)cc1OC
InChIInChI=1S/C23H23N3O2S/c1-14(2)15-7-9-18-17(12-15)22(21-6-5-11-29-21)25-26-23(24-18)16-8-10-19(27-3)20(13-16)28-4/h5-14H,1-4H3,(H,24,26)
InChIKeyYZMYKSALJWIHFW-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.32
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135427545) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135427545
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(C(C)C)cc3C(c3cccs3)=NN2)cc1OC
InChIInChI=1S/C23H23N3O2S/c1-14(2)15-7-9-18-17(12-15)22(21-6-5-11-29-21)25-26-23(24-18)16-8-10-19(27-3)20(13-16)28-4/h5-14H,1-4H3,(H,24,26)
InChIKeyYZMYKSALJWIHFW-UHFFFAOYSA-N
XLogP5.32
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine with MolForge

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Related Compounds

7-Methoxy-5-(4-methoxy-phenyl)-2-thiophen-2-yl-3H-benzo[e][1,2,4]triazepine
CID 135403298
5-(3,4-Diethoxy-phenyl)-7-methoxy-2-thiophen-2-yl-3H-benzo[e][1,2,4]triazepine
CID 135406397
5-(4-Ethoxy-phenyl)-7-methoxy-2-thiophen-2-yl-3H-benzo[e][1,2,4]triazepine
CID 135425894
7-Methoxy-5-(4-propoxy-phenyl)-2-thiophen-2-yl-3H-benzo[e][1,2,4]triazepine
CID 135461539
7-Ethoxy-5-(4-ethoxy-phenyl)-2-thiophen-2-yl-3H-benzo[e][1,2,4]triazepine
CID 135416506
7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425786
5-(3,4-diethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425496
5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
CID 135427547
5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135430024
5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135463773
2-(4-fluorophenyl)-7-methoxy-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135463778
7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135463779

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135427545) is 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is COc1ccc(C2=Nc3ccc(C(C)C)cc3C(c3cccs3)=NN2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is YZMYKSALJWIHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-14(2)15-7-9-18-17(12-15)22(21-6-5-11-29-21)25-26-23(24-18)16-8-10-19(27-3)20(13-16)28-4/h5-14H,1-4H3,(H,24,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 405.52 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135427545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).