4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine

C21H14N4S — CID 23606775

IUPAC4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine
SMILESc1csc(C2=Nc3c(ccc4ccccc34)NC(c3ccncc3)=N2)c1
InChIInChI=1S/C21H14N4S/c1-2-5-16-14(4-1)7-8-17-19(16)24-21(18-6-3-13-26-18)25-20(23-17)15-9-11-22-12-10-15/h1-13H,(H,23,24,25)
InChIKeyMVCCBDLIJSPOBF-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.25
Rot. Bonds2

About 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine

4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine (PubChem CID 23606775) has the molecular formula C21H14N4S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine.

Molecular Properties

Compound Name4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine
PubChem CID23606775
Molecular FormulaC21H14N4S
Molecular Weight354.44 g/mol
Exact Mass354.09
IUPAC Name4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine
SMILESc1csc(C2=Nc3c(ccc4ccccc34)NC(c3ccncc3)=N2)c1
InChIInChI=1S/C21H14N4S/c1-2-5-16-14(4-1)7-8-17-19(16)24-21(18-6-3-13-26-18)25-20(23-17)15-9-11-22-12-10-15/h1-13H,(H,23,24,25)
InChIKeyMVCCBDLIJSPOBF-UHFFFAOYSA-N
XLogP5.25
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine with MolForge

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Related Compounds

8-fluoro-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
CID 16013838
7-(Propan-2-YL)-4-(pyridin-4-YL)-2-(thiophen-2-YL)-1H-1,3,5-benzotriazepine
CID 16013860
4-pyridin-4-yl-2-thiophen-2-yl-1H-1,3,5-benzotriazepine
CID 16013894
5-Thiophen-2-ylbenzo[f]quinoxaline
CID 132529337
6-(Thiophen-2-yl)-benzo[d]pyrido[2,3-f][1,3]diazepine
CID 129731957
7-ethyl-4-(3-pyridyl)-2-(2-thienyl)-1H-1,3,5-benzotriazepine
CID 23606717
8-ethyl-2-pyridin-4-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
CID 23606738
7-isopropyl-4-(3-pyridyl)-2-(2-thienyl)-1H-1,3,5-benzotriazepine
CID 23606800
N-[1-(thiophen-3-ylmethyl)piperidin-3-yl]isoquinolin-5-amine
CID 10358849
N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]isoquinolin-5-amine
CID 10381549
7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine
CID 11565747
N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide
CID 18765759

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine?
The IUPAC name of 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine (CID 23606775) is 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine.
What is the SMILES notation for 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine?
The canonical SMILES for 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine is c1csc(C2=Nc3c(ccc4ccccc34)NC(c3ccncc3)=N2)c1.
What is the InChIKey of 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine?
The InChIKey is MVCCBDLIJSPOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4S/c1-2-5-16-14(4-1)7-8-17-19(16)24-21(18-6-3-13-26-18)25-20(23-17)15-9-11-22-12-10-15/h1-13H,(H,23,24,25).
What are the key properties of 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine?
4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine has a molecular weight of 354.44 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine is sourced from PubChem (CID 23606775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).