(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate

C14H10N2O3S — CID 17471308

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1ccsc1
InChIInChI=1S/C14H10N2O3S/c17-13-7-11(15-12-3-1-2-5-16(12)13)8-19-14(18)10-4-6-20-9-10/h1-7,9H,8H2
InChIKeyQGUHMTTVMZUJEA-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.11
Rot. Bonds3

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate (PubChem CID 17471308) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate
PubChem CID17471308
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1ccsc1
InChIInChI=1S/C14H10N2O3S/c17-13-7-11(15-12-3-1-2-5-16(12)13)8-19-14(18)10-4-6-20-9-10/h1-7,9H,8H2
InChIKeyQGUHMTTVMZUJEA-UHFFFAOYSA-N
XLogP2.11
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate (CID 17471308) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate is O=C(OCc1cc(=O)n2ccccc2n1)c1ccsc1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate?
The InChIKey is QGUHMTTVMZUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-13-7-11(15-12-3-1-2-5-16(12)13)8-19-14(18)10-4-6-20-9-10/h1-7,9H,8H2.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate is sourced from PubChem (CID 17471308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).