ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate

C23H24N2O3S — CID 135985982

IUPACethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(-c3ccccc3C(=O)OCC)cc2)n1
InChIInChI=1S/C23H24N2O3S/c1-3-7-18-14-21(26)25-23(24-18)29-15-16-10-12-17(13-11-16)19-8-5-6-9-20(19)22(27)28-4-2/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,24,25,26)
InChIKeyBNKJFGUBJXGPLY-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.86
Rot. Bonds8

About ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate

ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate (PubChem CID 135985982) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate
PubChem CID135985982
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Nameethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(-c3ccccc3C(=O)OCC)cc2)n1
InChIInChI=1S/C23H24N2O3S/c1-3-7-18-14-21(26)25-23(24-18)29-15-16-10-12-17(13-11-16)19-8-5-6-9-20(19)22(27)28-4-2/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,24,25,26)
InChIKeyBNKJFGUBJXGPLY-UHFFFAOYSA-N
XLogP4.86
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136684553
ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136685129
2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135933599
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136969503
propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136687493
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 135445460

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate?
The IUPAC name of ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate (CID 135985982) is ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate.
What is the SMILES notation for ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate?
The canonical SMILES for ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate is CCCc1cc(=O)[nH]c(SCc2ccc(-c3ccccc3C(=O)OCC)cc2)n1.
What is the InChIKey of ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate?
The InChIKey is BNKJFGUBJXGPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-3-7-18-14-21(26)25-23(24-18)29-15-16-10-12-17(13-11-16)19-8-5-6-9-20(19)22(27)28-4-2/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate?
ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate has a molecular weight of 408.52 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate is sourced from PubChem (CID 135985982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).