methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

C13H12N2O5S2 — CID 1479822

IUPACmethyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H12N2O5S2/c1-20-11(16)8-21-13-14-7-10(12(17)15-13)22(18,19)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyANLHUTDOKMWKSM-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.87
Rot. Bonds5

About methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 1479822) has the molecular formula C13H12N2O5S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID1479822
Molecular FormulaC13H12N2O5S2
Molecular Weight340.38 g/mol
Exact Mass340.02
IUPAC Namemethyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H12N2O5S2/c1-20-11(16)8-21-13-14-7-10(12(17)15-13)22(18,19)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyANLHUTDOKMWKSM-UHFFFAOYSA-N
XLogP0.87
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Methylsulfanyl)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1488918
2-(Isopropylsulfanyl)-5-(phenylsulfonyl)-4-pyrimidinol
CID 1488919
5-(Phenylsulfonyl)-2-(2-propynylsulfanyl)-4-pyrimidinol
CID 2765798
2-Methyl-6-phenylsulfonyl-5h-[1,3]thiazolo[3,2-a]-pyrimidin-5-one
CID 129768743
6-(Benzenesulfonylmethyl)-2-methylsulfanyl-pyrimidin-4-ol
CID 135987293
2-amino-5-(benzenesulfonyl)-1H-pyrimidin-6-one
CID 159542968
N-[4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]sulfonylacetamide
CID 11602274
2-[2-(Benzenesulfonyl)ethylsulfanyl]-1-ethylpyrimidin-4-one
CID 53580013
2-(methylsulfanyl)-5-(phenylsulfonyl)-3-(prop-2-en-1-yl)pyrimidin-4(3H)-one
CID 60174034
2-(2-phenylsulfanylethylsulfanyl)-1H-pyrimidin-6-one
CID 79326653
methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 136687148

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 1479822) is methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is COC(=O)CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is ANLHUTDOKMWKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S2/c1-20-11(16)8-21-13-14-7-10(12(17)15-13)22(18,19)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,17).
What are the key properties of methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 340.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1479822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).