4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide

C13H20N2O4S — CID 123123608

IUPAC4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide
SMILESCCCOc1c[nH]c(CS(=O)CCCC(N)=O)cc1=O
InChIInChI=1S/C13H20N2O4S/c1-2-5-19-12-8-15-10(7-11(12)16)9-20(18)6-3-4-13(14)17/h7-8H,2-6,9H2,1H3,(H2,14,17)(H,15,16)
InChIKeySNQOJCXMRYJTCR-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.68
Rot. Bonds9

About 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide

4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide (PubChem CID 123123608) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide.

Molecular Properties

Compound Name4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide
PubChem CID123123608
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide
SMILESCCCOc1c[nH]c(CS(=O)CCCC(N)=O)cc1=O
InChIInChI=1S/C13H20N2O4S/c1-2-5-19-12-8-15-10(7-11(12)16)9-20(18)6-3-4-13(14)17/h7-8H,2-6,9H2,1H3,(H2,14,17)(H,15,16)
InChIKeySNQOJCXMRYJTCR-UHFFFAOYSA-N
XLogP0.68
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593
2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123116864
N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498
2-(2-piperidin-1-ylethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
CID 123120839
butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123491
ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
CID 123109216
2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
CID 123115968
2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123104840
2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123579
N-(2-methylpropyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123474

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide?
The IUPAC name of 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide (CID 123123608) is 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide.
What is the SMILES notation for 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide?
The canonical SMILES for 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide is CCCOc1c[nH]c(CS(=O)CCCC(N)=O)cc1=O.
What is the InChIKey of 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide?
The InChIKey is SNQOJCXMRYJTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-2-5-19-12-8-15-10(7-11(12)16)9-20(18)6-3-4-13(14)17/h7-8H,2-6,9H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide?
4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide has a molecular weight of 300.38 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide is sourced from PubChem (CID 123123608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).