8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine

C20H16FN3S — CID 23606797

IUPAC8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
SMILESCCc1ccc2c(c1)NC(c1ccc(F)cc1)=NC(c1cccs1)=N2
InChIInChI=1S/C20H16FN3S/c1-2-13-5-10-16-17(12-13)23-19(14-6-8-15(21)9-7-14)24-20(22-16)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,23,24)
InChIKeyJILJBYWZPQWUKF-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.40
Rot. Bonds3

About 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine

8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine (PubChem CID 23606797) has the molecular formula C20H16FN3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine.

Molecular Properties

Compound Name8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
PubChem CID23606797
Molecular FormulaC20H16FN3S
Molecular Weight349.43 g/mol
Exact Mass349.10
IUPAC Name8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
SMILESCCc1ccc2c(c1)NC(c1ccc(F)cc1)=NC(c1cccs1)=N2
InChIInChI=1S/C20H16FN3S/c1-2-13-5-10-16-17(12-13)23-19(14-6-8-15(21)9-7-14)24-20(22-16)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,23,24)
InChIKeyJILJBYWZPQWUKF-UHFFFAOYSA-N
XLogP5.40
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The IUPAC name of 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine (CID 23606797) is 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine.
What is the SMILES notation for 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The canonical SMILES for 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine is CCc1ccc2c(c1)NC(c1ccc(F)cc1)=NC(c1cccs1)=N2.
What is the InChIKey of 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The InChIKey is JILJBYWZPQWUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3S/c1-2-13-5-10-16-17(12-13)23-19(14-6-8-15(21)9-7-14)24-20(22-16)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,23,24).
What are the key properties of 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine has a molecular weight of 349.43 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine is sourced from PubChem (CID 23606797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).