3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C16H11BrN2O3S2 — CID 137142881

IUPAC3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3cccs3)c(Br)c(=O)[nH]2)c1
InChIInChI=1S/C16H11BrN2O3S2/c17-12-13(11-5-2-6-23-11)18-16(19-14(12)20)24-8-9-3-1-4-10(7-9)15(21)22/h1-7H,8H2,(H,21,22)(H,18,19,20)
InChIKeyTZERFWGKJFPBEM-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.25
Rot. Bonds5

About 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 137142881) has the molecular formula C16H11BrN2O3S2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID137142881
Molecular FormulaC16H11BrN2O3S2
Molecular Weight423.31 g/mol
Exact Mass421.94
IUPAC Name3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3cccs3)c(Br)c(=O)[nH]2)c1
InChIInChI=1S/C16H11BrN2O3S2/c17-12-13(11-5-2-6-23-11)18-16(19-14(12)20)24-8-9-3-1-4-10(7-9)15(21)22/h1-7H,8H2,(H,21,22)(H,18,19,20)
InChIKeyTZERFWGKJFPBEM-UHFFFAOYSA-N
XLogP4.25
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

3-[[[5-Cyano-1,6-dihydro-6-oxo-4-(2-thienyl)-2-pyrimidinyl]thio]methyl]benzeneacetic acid
CID 137142885
3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923074
3-[(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142880
3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142908
3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923075
3-[(5-cyano-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142910
3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 118912954
5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid
CID 135409560
5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid
CID 135544061
5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
CID 135544144
methyl 5-[5-[[4-(3-cyanophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate
CID 136040444
5-[3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)propanethioyl]thiophene-2-carboxylic acid
CID 136094511

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 137142881) is 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nc(-c3cccs3)c(Br)c(=O)[nH]2)c1.
What is the InChIKey of 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is TZERFWGKJFPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3S2/c17-12-13(11-5-2-6-23-11)18-16(19-14(12)20)24-8-9-3-1-4-10(7-9)15(21)22/h1-7H,8H2,(H,21,22)(H,18,19,20).
What are the key properties of 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 423.31 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 137142881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).