7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

C19H16N4S — CID 135413017

IUPAC7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C19H16N4S/c1-2-13-7-8-16-15(11-13)18(17-6-4-10-24-17)22-23-19(21-16)14-5-3-9-20-12-14/h3-12H,2H2,1H3,(H,21,23)
InChIKeyFMUFKMFIVQMXHB-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.14
Rot. Bonds3

About 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135413017) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135413017
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C19H16N4S/c1-2-13-7-8-16-15(11-13)18(17-6-4-10-24-17)22-23-19(21-16)14-5-3-9-20-12-14/h3-12H,2H2,1H3,(H,21,23)
InChIKeyFMUFKMFIVQMXHB-UHFFFAOYSA-N
XLogP4.14
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135413017) is 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2.
What is the InChIKey of 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is FMUFKMFIVQMXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-2-13-7-8-16-15(11-13)18(17-6-4-10-24-17)22-23-19(21-16)14-5-3-9-20-12-14/h3-12H,2H2,1H3,(H,21,23).
What are the key properties of 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 332.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135413017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).