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

C20H16FN3S — CID 135430020

IUPAC7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1ccc(F)cc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C20H16FN3S/c1-2-13-5-10-17-16(12-13)19(14-6-8-15(21)9-7-14)23-24-20(22-17)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,24)
InChIKeyRJEQSGZSYBQECE-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.88
Rot. Bonds3

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

7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135430020) has the molecular formula C20H16FN3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135430020
Molecular FormulaC20H16FN3S
Molecular Weight349.43 g/mol
Exact Mass349.10
IUPAC Name7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1ccc(F)cc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C20H16FN3S/c1-2-13-5-10-17-16(12-13)19(14-6-8-15(21)9-7-14)23-24-20(22-17)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,24)
InChIKeyRJEQSGZSYBQECE-UHFFFAOYSA-N
XLogP4.88
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135430020) is 7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCc1ccc2c(c1)C(c1ccc(F)cc1)=NNC(c1cccs1)=N2.
What is the InChIKey of 7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is RJEQSGZSYBQECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3S/c1-2-13-5-10-17-16(12-13)19(14-6-8-15(21)9-7-14)23-24-20(22-17)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,24).
What are the key properties of 7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 349.43 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135430020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).