benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate

C15H17FN2O3S — CID 139543187

IUPACbenzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate
SMILESCC(C)N1C=C(F)C(=O)NC1SC(=O)OCc1ccccc1
InChIInChI=1S/C15H17FN2O3S/c1-10(2)18-8-12(16)13(19)17-14(18)22-15(20)21-9-11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3,(H,17,19)
InChIKeyHIPFIILROZFPOL-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.99
Rot. Bonds4

About benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate

benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate (PubChem CID 139543187) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate.

Molecular Properties

Compound Namebenzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate
PubChem CID139543187
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Namebenzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate
SMILESCC(C)N1C=C(F)C(=O)NC1SC(=O)OCc1ccccc1
InChIInChI=1S/C15H17FN2O3S/c1-10(2)18-8-12(16)13(19)17-14(18)22-15(20)21-9-11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3,(H,17,19)
InChIKeyHIPFIILROZFPOL-UHFFFAOYSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate?
The IUPAC name of benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate (CID 139543187) is benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate.
What is the SMILES notation for benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate?
The canonical SMILES for benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate is CC(C)N1C=C(F)C(=O)NC1SC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate?
The InChIKey is HIPFIILROZFPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-10(2)18-8-12(16)13(19)17-14(18)22-15(20)21-9-11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3,(H,17,19).
What are the key properties of benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate?
benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate has a molecular weight of 324.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5-fluoro-6-oxo-3-propan-2-yl-1,2-dihydropyrimidin-2-yl)sulfanylformate is sourced from PubChem (CID 139543187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).