(Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

C16H14N4O2S — CID 117055273

IUPAC(Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C\c1cccs1)NCCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H14N4O2S/c21-15(8-7-12-4-3-11-23-12)17-9-10-20-16(22)13-5-1-2-6-14(13)18-19-20/h1-8,11H,9-10H2,(H,17,21)/b8-7-
InChIKeyCLMNQYIVIQKVLK-FPLPWBNLSA-N
MW326.38 g/mol
LogP1.68
Rot. Bonds5

About (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

(Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 117055273) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID117055273
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name(Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C\c1cccs1)NCCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H14N4O2S/c21-15(8-7-12-4-3-11-23-12)17-9-10-20-16(22)13-5-1-2-6-14(13)18-19-20/h1-8,11H,9-10H2,(H,17,21)/b8-7-
InChIKeyCLMNQYIVIQKVLK-FPLPWBNLSA-N
XLogP1.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 91818540
(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285
(E)-N-(2-phenylsulfanylethyl)-3-thiophen-2-ylprop-2-enamide
CID 9483071
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-pyrrol-1-ylethyl)butanamide
CID 56761021
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 91818526
5-bromo-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]furan-2-carboxamide
CID 91818533
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
CID 45493872
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
(E)-3-thiophen-2-yl-N-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2316494
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 171130671

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (CID 117055273) is (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C\c1cccs1)NCCn1nnc2ccccc2c1=O.
What is the InChIKey of (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is CLMNQYIVIQKVLK-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-15(8-7-12-4-3-11-23-12)17-9-10-20-16(22)13-5-1-2-6-14(13)18-19-20/h1-8,11H,9-10H2,(H,17,21)/b8-7-.
What are the key properties of (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
(Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 326.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 117055273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).