methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate

C17H15N3O5S — CID 135596918

IUPACmethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H15N3O5S/c1-25-14(22)9-10-8-13(21)19-17(18-10)26-7-6-20-15(23)11-4-2-3-5-12(11)16(20)24/h2-5,8H,6-7,9H2,1H3,(H,18,19,21)
InChIKeyAIHHFKAZLDDLAT-UHFFFAOYSA-N
MW373.39 g/mol
LogP0.87
Rot. Bonds6

About methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135596918) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135596918
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Namemethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H15N3O5S/c1-25-14(22)9-10-8-13(21)19-17(18-10)26-7-6-20-15(23)11-4-2-3-5-12(11)16(20)24/h2-5,8H,6-7,9H2,1H3,(H,18,19,21)
InChIKeyAIHHFKAZLDDLAT-UHFFFAOYSA-N
XLogP0.87
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]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

methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate
CID 135813382
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 136685197
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate
CID 135780647
methyl 2-[2-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780553
methyl 2-[2-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780706
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596753
methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780798

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135596918) is methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is AIHHFKAZLDDLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-25-14(22)9-10-8-13(21)19-17(18-10)26-7-6-20-15(23)11-4-2-3-5-12(11)16(20)24/h2-5,8H,6-7,9H2,1H3,(H,18,19,21).
What are the key properties of methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 373.39 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135596918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).