7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

C20H16FN3OS — CID 135463779

IUPAC7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1cccs1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C20H16FN3OS/c1-2-25-15-9-10-17-16(12-15)19(18-4-3-11-26-18)23-24-20(22-17)13-5-7-14(21)8-6-13/h3-12H,2H2,1H3,(H,22,24)
InChIKeyICMKVYLLJUAPIY-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.72
Rot. Bonds4

About 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135463779) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135463779
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1cccs1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C20H16FN3OS/c1-2-25-15-9-10-17-16(12-15)19(18-4-3-11-26-18)23-24-20(22-17)13-5-7-14(21)8-6-13/h3-12H,2H2,1H3,(H,22,24)
InChIKeyICMKVYLLJUAPIY-UHFFFAOYSA-N
XLogP4.72
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135463779) is 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCOc1ccc2c(c1)C(c1cccs1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is ICMKVYLLJUAPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c1-2-25-15-9-10-17-16(12-15)19(18-4-3-11-26-18)23-24-20(22-17)13-5-7-14(21)8-6-13/h3-12H,2H2,1H3,(H,22,24).
What are the key properties of 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 365.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135463779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).