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

C21H19N3O2S — CID 135425894

IUPAC5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C21H19N3O2S/c1-3-26-15-8-6-14(7-9-15)20-17-13-16(25-2)10-11-18(17)22-21(24-23-20)19-5-4-12-27-19/h4-13H,3H2,1-2H3,(H,22,24)
InChIKeyGCOBNMQHQFIDPH-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.59
Rot. Bonds5

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

5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425894) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135425894
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C21H19N3O2S/c1-3-26-15-8-6-14(7-9-15)20-17-13-16(25-2)10-11-18(17)22-21(24-23-20)19-5-4-12-27-19/h4-13H,3H2,1-2H3,(H,22,24)
InChIKeyGCOBNMQHQFIDPH-UHFFFAOYSA-N
XLogP4.59
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135425894) is 5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is GCOBNMQHQFIDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-3-26-15-8-6-14(7-9-15)20-17-13-16(25-2)10-11-18(17)22-21(24-23-20)19-5-4-12-27-19/h4-13H,3H2,1-2H3,(H,22,24).
What are the key properties of 5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 377.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).