2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid

C17H14N2O3S — CID 42917021

IUPAC2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
SMILESCc1ccc2nc(CSc3ccccc3C(=O)O)cc(=O)n2c1
InChIInChI=1S/C17H14N2O3S/c1-11-6-7-15-18-12(8-16(20)19(15)9-11)10-23-14-5-3-2-4-13(14)17(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyONBGMAPARCKBCA-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.99
Rot. Bonds4

About 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid

2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid (PubChem CID 42917021) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
PubChem CID42917021
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
SMILESCc1ccc2nc(CSc3ccccc3C(=O)O)cc(=O)n2c1
InChIInChI=1S/C17H14N2O3S/c1-11-6-7-15-18-12(8-16(20)19(15)9-11)10-23-14-5-3-2-4-13(14)17(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyONBGMAPARCKBCA-UHFFFAOYSA-N
XLogP2.99
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid (CID 42917021) is 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid is Cc1ccc2nc(CSc3ccccc3C(=O)O)cc(=O)n2c1.
What is the InChIKey of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is ONBGMAPARCKBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11-6-7-15-18-12(8-16(20)19(15)9-11)10-23-14-5-3-2-4-13(14)17(21)22/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid?
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 326.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 42917021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).