(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one

C13H9NO2S — CID 23574516

IUPAC(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O/C1=C/c1ccsc1
InChIInChI=1S/C13H9NO2S/c15-13-12(7-9-5-6-17-8-9)16-11-4-2-1-3-10(11)14-13/h1-8H,(H,14,15)/b12-7+
InChIKeyXGPSQINEQSAZTF-KPKJPENVSA-N
MW243.29 g/mol
LogP3.12
Rot. Bonds1

About (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one

(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one (PubChem CID 23574516) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one
PubChem CID23574516
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O/C1=C/c1ccsc1
InChIInChI=1S/C13H9NO2S/c15-13-12(7-9-5-6-17-8-9)16-11-4-2-1-3-10(11)14-13/h1-8H,(H,14,15)/b12-7+
InChIKeyXGPSQINEQSAZTF-KPKJPENVSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one (CID 23574516) is (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2O/C1=C/c1ccsc1.
What is the InChIKey of (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one?
The InChIKey is XGPSQINEQSAZTF-KPKJPENVSA-N. The full InChI is InChI=1S/C13H9NO2S/c15-13-12(7-9-5-6-17-8-9)16-11-4-2-1-3-10(11)14-13/h1-8H,(H,14,15)/b12-7+.
What are the key properties of (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one?
(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one has a molecular weight of 243.29 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23574516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).