methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate

C14H14N2O3S2 — CID 136687148

IUPACmethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(CSc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C14H14N2O3S2/c1-19-13(18)9-21-14-15-10(7-12(17)16-14)8-20-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16,17)
InChIKeyUSZVLHKERRPIKU-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.33
Rot. Bonds6

About methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate

methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 136687148) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID136687148
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namemethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(CSc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C14H14N2O3S2/c1-19-13(18)9-21-14-15-10(7-12(17)16-14)8-20-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16,17)
InChIKeyUSZVLHKERRPIKU-UHFFFAOYSA-N
XLogP2.33
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 136687148) is methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc(CSc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is USZVLHKERRPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-19-13(18)9-21-14-15-10(7-12(17)16-14)8-20-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16,17).
What are the key properties of methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 322.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 136687148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).