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

C20H15FN2O3S — CID 9062005

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3c(C)cccc3n2)sc2cccc(F)c12
InChIInChI=1S/C20H15FN2O3S/c1-11-5-3-8-16-22-13(9-17(24)23(11)16)10-26-20(25)19-12(2)18-14(21)6-4-7-15(18)27-19/h3-9H,10H2,1-2H3
InChIKeyWLQOXAYLNRAWGG-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.02
Rot. Bonds3

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 9062005) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID9062005
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3c(C)cccc3n2)sc2cccc(F)c12
InChIInChI=1S/C20H15FN2O3S/c1-11-5-3-8-16-22-13(9-17(24)23(11)16)10-26-20(25)19-12(2)18-14(21)6-4-7-15(18)27-19/h3-9H,10H2,1-2H3
InChIKeyWLQOXAYLNRAWGG-UHFFFAOYSA-N
XLogP4.02
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 9062005) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCc2cc(=O)n3c(C)cccc3n2)sc2cccc(F)c12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is WLQOXAYLNRAWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c1-11-5-3-8-16-22-13(9-17(24)23(11)16)10-26-20(25)19-12(2)18-14(21)6-4-7-15(18)27-19/h3-9H,10H2,1-2H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9062005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).