N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide

C15H14BrN3O3S — CID 135539276

IUPACN-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O
InChIInChI=1S/C15H14BrN3O3S/c1-2-7-19-14(22)8-12(20)18-15(19)23-9-13(21)17-11-5-3-10(16)4-6-11/h2-6,8,20H,1,7,9H2,(H,17,21)
InChIKeyHVEAMAUJHRJVNM-UHFFFAOYSA-N
MW396.27 g/mol
LogP2.63
Rot. Bonds6

About N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide

N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 135539276) has the molecular formula C15H14BrN3O3S and a molecular weight of 396.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
PubChem CID135539276
Molecular FormulaC15H14BrN3O3S
Molecular Weight396.27 g/mol
Exact Mass394.99
IUPAC NameN-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O
InChIInChI=1S/C15H14BrN3O3S/c1-2-7-19-14(22)8-12(20)18-15(19)23-9-13(21)17-11-5-3-10(16)4-6-11/h2-6,8,20H,1,7,9H2,(H,17,21)
InChIKeyHVEAMAUJHRJVNM-UHFFFAOYSA-N
XLogP2.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide (CID 135539276) is N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O.
What is the InChIKey of N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is HVEAMAUJHRJVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3S/c1-2-7-19-14(22)8-12(20)18-15(19)23-9-13(21)17-11-5-3-10(16)4-6-11/h2-6,8,20H,1,7,9H2,(H,17,21).
What are the key properties of N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 396.27 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 135539276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).