(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide

C22H17N3O3S — CID 44564257

IUPAC(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C2\Oc3ccccc3NC2=O)s1)NCc1ccccn1
InChIInChI=1S/C22H17N3O3S/c26-21(24-14-15-5-3-4-12-23-15)11-10-16-8-9-17(29-16)13-20-22(27)25-18-6-1-2-7-19(18)28-20/h1-13H,14H2,(H,24,26)(H,25,27)/b11-10+,20-13-
InChIKeyKPFQMALAMAGQMD-RBJTVHIQSA-N
MW403.46 g/mol
LogP3.84
Rot. Bonds5

About (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 44564257) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID44564257
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C2\Oc3ccccc3NC2=O)s1)NCc1ccccn1
InChIInChI=1S/C22H17N3O3S/c26-21(24-14-15-5-3-4-12-23-15)11-10-16-8-9-17(29-16)13-20-22(27)25-18-6-1-2-7-19(18)28-20/h1-13H,14H2,(H,24,26)(H,25,27)/b11-10+,20-13-
InChIKeyKPFQMALAMAGQMD-RBJTVHIQSA-N
XLogP3.84
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-((Z)-4-Methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidenemethyl)thiophen-2-yl)-N-(pyridin-3-ylmethyl)acrylamide
CID 24783392
(E)-3-(3-((Z)-4-Methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidenemethyl)thiophen-2-yl)-N-(pyridin-4-ylmethyl)acrylamide
CID 25027538
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 5207567
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 16194558
(E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 44564254
(3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 5472000
(2S)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 97906232
2-(3-fluorophenoxy)-N-pyridin-3-yl-N-(thiophen-2-ylmethyl)acetamide
CID 67510817
2-(4-fluorophenoxy)-N-pyridin-3-yl-N-(thiophen-2-ylmethyl)acetamide
CID 67511040
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide
CID 140119642
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide
CID 140119643
(E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide
CID 143664902

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 44564257) is (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(/C=C2\Oc3ccccc3NC2=O)s1)NCc1ccccn1.
What is the InChIKey of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is KPFQMALAMAGQMD-RBJTVHIQSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-21(24-14-15-5-3-4-12-23-15)11-10-16-8-9-17(29-16)13-20-22(27)25-18-6-1-2-7-19(18)28-20/h1-13H,14H2,(H,24,26)(H,25,27)/b11-10+,20-13-.
What are the key properties of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 403.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 44564257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).