2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid

C19H18N2O3S — CID 56635809

IUPAC2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCc1c(C=Cc2ccc(C)s2)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C19H18N2O3S/c1-3-4-15-16(9-8-14-7-5-12(2)25-14)20-17-10-6-13(19(23)24)11-21(17)18(15)22/h5-11H,3-4H2,1-2H3,(H,23,24)
InChIKeyXPMGBTNNNFIPKF-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.89
Rot. Bonds5

About 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid

2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 56635809) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID56635809
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCc1c(C=Cc2ccc(C)s2)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C19H18N2O3S/c1-3-4-15-16(9-8-14-7-5-12(2)25-14)20-17-10-6-13(19(23)24)11-21(17)18(15)22/h5-11H,3-4H2,1-2H3,(H,23,24)
InChIKeyXPMGBTNNNFIPKF-UHFFFAOYSA-N
XLogP3.89
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 56635809) is 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid is CCCc1c(C=Cc2ccc(C)s2)nc2ccc(C(=O)O)cn2c1=O.
What is the InChIKey of 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is XPMGBTNNNFIPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-3-4-15-16(9-8-14-7-5-12(2)25-14)20-17-10-6-13(19(23)24)11-21(17)18(15)22/h5-11H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid?
2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 56635809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).