methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate

C17H12N2O6S — CID 11632142

IUPACmethyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(O)c(=O)c3sc4ccccc4c32)o1
InChIInChI=1S/C17H12N2O6S/c1-24-16(21)11-7-6-9(25-11)8-18-13-10-4-2-3-5-12(10)26-14(13)15(20)19(23)17(18)22/h2-7,23H,8H2,1H3
InChIKeyHSXYHTHKKKFFEA-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.04
Rot. Bonds3

About methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate

methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate (PubChem CID 11632142) has the molecular formula C17H12N2O6S and a molecular weight of 372.36 g/mol. Its IUPAC name is methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate
PubChem CID11632142
Molecular FormulaC17H12N2O6S
Molecular Weight372.36 g/mol
Exact Mass372.04
IUPAC Namemethyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(O)c(=O)c3sc4ccccc4c32)o1
InChIInChI=1S/C17H12N2O6S/c1-24-16(21)11-7-6-9(25-11)8-18-13-10-4-2-3-5-12(10)26-14(13)15(20)19(23)17(18)22/h2-7,23H,8H2,1H3
InChIKeyHSXYHTHKKKFFEA-UHFFFAOYSA-N
XLogP2.04
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate (CID 11632142) is methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2c(=O)n(O)c(=O)c3sc4ccccc4c32)o1.
What is the InChIKey of methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate?
The InChIKey is HSXYHTHKKKFFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6S/c1-24-16(21)11-7-6-9(25-11)8-18-13-10-4-2-3-5-12(10)26-14(13)15(20)19(23)17(18)22/h2-7,23H,8H2,1H3.
What are the key properties of methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate?
methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate has a molecular weight of 372.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-hydroxy-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 11632142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).