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

C23H19N3O3S — CID 24783392

IUPAC(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCN1C(=O)/C(=C/c2ccc(/C=C/C(=O)NCc3cccnc3)s2)Oc2ccccc21
InChIInChI=1S/C23H19N3O3S/c1-26-19-6-2-3-7-20(19)29-21(23(26)28)13-18-9-8-17(30-18)10-11-22(27)25-15-16-5-4-12-24-14-16/h2-14H,15H2,1H3,(H,25,27)/b11-10+,21-13-
InChIKeyXZSDNYHHWDDDFV-SNTPLNSLSA-N
MW417.49 g/mol
LogP3.87
Rot. Bonds5

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

(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 24783392) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID24783392
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCN1C(=O)/C(=C/c2ccc(/C=C/C(=O)NCc3cccnc3)s2)Oc2ccccc21
InChIInChI=1S/C23H19N3O3S/c1-26-19-6-2-3-7-20(19)29-21(23(26)28)13-18-9-8-17(30-18)10-11-22(27)25-15-16-5-4-12-24-14-16/h2-14H,15H2,1H3,(H,25,27)/b11-10+,21-13-
InChIKeyXZSDNYHHWDDDFV-SNTPLNSLSA-N
XLogP3.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 24783392) is (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide is CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)NCc3cccnc3)s2)Oc2ccccc21.
What is the InChIKey of (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is XZSDNYHHWDDDFV-SNTPLNSLSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-26-19-6-2-3-7-20(19)29-21(23(26)28)13-18-9-8-17(30-18)10-11-22(27)25-15-16-5-4-12-24-14-16/h2-14H,15H2,1H3,(H,25,27)/b11-10+,21-13-.
What are the key properties of (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 417.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 24783392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).