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

C22H21N3O2S — CID 135461539

IUPAC7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C22H21N3O2S/c1-3-12-27-16-8-6-15(7-9-16)21-18-14-17(26-2)10-11-19(18)23-22(25-24-21)20-5-4-13-28-20/h4-11,13-14H,3,12H2,1-2H3,(H,23,25)
InChIKeyXCICUNIOYMYJIM-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.98
Rot. Bonds6

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

7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135461539) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135461539
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C22H21N3O2S/c1-3-12-27-16-8-6-15(7-9-16)21-18-14-17(26-2)10-11-19(18)23-22(25-24-21)20-5-4-13-28-20/h4-11,13-14H,3,12H2,1-2H3,(H,23,25)
InChIKeyXCICUNIOYMYJIM-UHFFFAOYSA-N
XLogP4.98
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135461539) is 7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1.
What is the InChIKey of 7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is XCICUNIOYMYJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-12-27-16-8-6-15(7-9-16)21-18-14-17(26-2)10-11-19(18)23-22(25-24-21)20-5-4-13-28-20/h4-11,13-14H,3,12H2,1-2H3,(H,23,25).
What are the key properties of 7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 391.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-(4-propoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135461539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).