(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate

C17H14N2O3S — CID 8609502

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc2nc(COC(=O)/C=C/c3cccs3)cc(=O)n2c1
InChIInChI=1S/C17H14N2O3S/c1-12-4-6-15-18-13(9-16(20)19(15)10-12)11-22-17(21)7-5-14-3-2-8-23-14/h2-10H,11H2,1H3/b7-5+
InChIKeyFEKWZVKVJNQQCZ-FNORWQNLSA-N
MW326.38 g/mol
LogP2.82
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8609502) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8609502
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc2nc(COC(=O)/C=C/c3cccs3)cc(=O)n2c1
InChIInChI=1S/C17H14N2O3S/c1-12-4-6-15-18-13(9-16(20)19(15)10-12)11-22-17(21)7-5-14-3-2-8-23-14/h2-10H,11H2,1H3/b7-5+
InChIKeyFEKWZVKVJNQQCZ-FNORWQNLSA-N
XLogP2.82
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate (CID 8609502) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate is Cc1ccc2nc(COC(=O)/C=C/c3cccs3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is FEKWZVKVJNQQCZ-FNORWQNLSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-12-4-6-15-18-13(9-16(20)19(15)10-12)11-22-17(21)7-5-14-3-2-8-23-14/h2-10H,11H2,1H3/b7-5+.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 326.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8609502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).