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

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Related Compounds

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CID 135425894
CID 135425944
CID 135425944
CID 135459143
CID 135459143
CID 135416506
CID 135416506
CID 135425786
CID 135425786
CID 135425496
CID 135425496
CID 135425542
CID 135425542
CID 135425547
CID 135425547
CID 135425587
CID 135425587
CID 135425886
CID 135425886

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).