5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one

C17H17N3O4S2 — CID 135900843

IUPAC5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCc2ccccc2)c(O)c1/C=N/[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C17H17N3O4S2/c21-15-14(10-18-13-7-9-26(23,24)11-13)16(22)20(17(25)19-15)8-6-12-4-2-1-3-5-12/h1-5,7,9-10,13,22H,6,8,11H2,(H,19,21,25)/b18-10+/t13-/m1/s1
InChIKeyKBHCCHZRRXEBCU-HVOBPNNYSA-N
MW391.47 g/mol
LogP1.58
Rot. Bonds5

About 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one

5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 135900843) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID135900843
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCc2ccccc2)c(O)c1/C=N/[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C17H17N3O4S2/c21-15-14(10-18-13-7-9-26(23,24)11-13)16(22)20(17(25)19-15)8-6-12-4-2-1-3-5-12/h1-5,7,9-10,13,22H,6,8,11H2,(H,19,21,25)/b18-10+/t13-/m1/s1
InChIKeyKBHCCHZRRXEBCU-HVOBPNNYSA-N
XLogP1.58
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one with MolForge

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Related Compounds

1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135900854
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3629953
6-hydroxy-5-(naphthalen-1-yliminomethyl)-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137073461
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 1418240
N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide
CID 135795874
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 135889457
N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide
CID 135469864
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
5-[(2,4-difluorophenyl)iminomethyl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137075421
1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 3768498
1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3656484
5-[(4-bromo-3-chlorophenyl)iminomethyl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137069856

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one (CID 135900843) is 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(CCc2ccccc2)c(O)c1/C=N/[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KBHCCHZRRXEBCU-HVOBPNNYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c21-15-14(10-18-13-7-9-26(23,24)11-13)16(22)20(17(25)19-15)8-6-12-4-2-1-3-5-12/h1-5,7,9-10,13,22H,6,8,11H2,(H,19,21,25)/b18-10+/t13-/m1/s1.
What are the key properties of 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 391.47 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135900843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).