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

C19H16N4S — CID 23606738

IUPAC8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
SMILESCCc1ccc2c(c1)NC(c1ccncc1)=NC(c1cccs1)=N2
InChIInChI=1S/C19H16N4S/c1-2-13-5-6-15-16(12-13)22-18(14-7-9-20-10-8-14)23-19(21-15)17-4-3-11-24-17/h3-12H,2H2,1H3,(H,21,22,23)
InChIKeyDXOFMTXHCMMTFT-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.66
Rot. Bonds3

About 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine

8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine (PubChem CID 23606738) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine.

Molecular Properties

Compound Name8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
PubChem CID23606738
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
SMILESCCc1ccc2c(c1)NC(c1ccncc1)=NC(c1cccs1)=N2
InChIInChI=1S/C19H16N4S/c1-2-13-5-6-15-16(12-13)22-18(14-7-9-20-10-8-14)23-19(21-15)17-4-3-11-24-17/h3-12H,2H2,1H3,(H,21,22,23)
InChIKeyDXOFMTXHCMMTFT-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The IUPAC name of 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine (CID 23606738) is 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine.
What is the SMILES notation for 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The canonical SMILES for 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine is CCc1ccc2c(c1)NC(c1ccncc1)=NC(c1cccs1)=N2.
What is the InChIKey of 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The InChIKey is DXOFMTXHCMMTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-2-13-5-6-15-16(12-13)22-18(14-7-9-20-10-8-14)23-19(21-15)17-4-3-11-24-17/h3-12H,2H2,1H3,(H,21,22,23).
What are the key properties of 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine has a molecular weight of 332.43 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine is sourced from PubChem (CID 23606738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).