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

C15H16N2O3S2 — CID 136686998

IUPACethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(CSc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H16N2O3S2/c1-2-20-14(19)10-22-15-16-11(8-13(18)17-15)9-21-12-6-4-3-5-7-12/h3-8H,2,9-10H2,1H3,(H,16,17,18)
InChIKeySXNBNXYJAFSHOY-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.72
Rot. Bonds7

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

ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 136686998) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID136686998
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Nameethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(CSc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H16N2O3S2/c1-2-20-14(19)10-22-15-16-11(8-13(18)17-15)9-21-12-6-4-3-5-7-12/h3-8H,2,9-10H2,1H3,(H,16,17,18)
InChIKeySXNBNXYJAFSHOY-UHFFFAOYSA-N
XLogP2.72
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136687112
propyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684492
ethyl 2-(2-ethylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136736996
2-phenoxyethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135439276
2-[(3-methoxyphenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136687143
ethyl 2-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 136617162
N-(2,5-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687105
2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135399218
pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684668
N-(3-nitrophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687079
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 136686496
ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
CID 135561440

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 136686998) is ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc(CSc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is SXNBNXYJAFSHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-2-20-14(19)10-22-15-16-11(8-13(18)17-15)9-21-12-6-4-3-5-7-12/h3-8H,2,9-10H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 336.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 136686998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).