2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one

C14H9BrN4O2S — CID 135585432

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
SMILESO=C(CSc1nc2nccnc2c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN4O2S/c15-9-3-1-8(2-4-9)10(20)7-22-14-18-12-11(13(21)19-14)16-5-6-17-12/h1-6H,7H2,(H,17,18,19,21)
InChIKeyOLCAFPAIZFNGFR-UHFFFAOYSA-N
MW377.22 g/mol
LogP2.45
Rot. Bonds4

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one (PubChem CID 135585432) has the molecular formula C14H9BrN4O2S and a molecular weight of 377.22 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
PubChem CID135585432
Molecular FormulaC14H9BrN4O2S
Molecular Weight377.22 g/mol
Exact Mass375.96
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
SMILESO=C(CSc1nc2nccnc2c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN4O2S/c15-9-3-1-8(2-4-9)10(20)7-22-14-18-12-11(13(21)19-14)16-5-6-17-12/h1-6H,7H2,(H,17,18,19,21)
InChIKeyOLCAFPAIZFNGFR-UHFFFAOYSA-N
XLogP2.45
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135847425
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135450709
1-(4-bromophenyl)-2-[(4-ethyl-5-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 25249673
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174457
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135488914
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135441412
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
CID 135700742
2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135566684
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one
CID 135585433

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one (CID 135585432) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one is O=C(CSc1nc2nccnc2c(=O)[nH]1)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one?
The InChIKey is OLCAFPAIZFNGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O2S/c15-9-3-1-8(2-4-9)10(20)7-22-14-18-12-11(13(21)19-14)16-5-6-17-12/h1-6H,7H2,(H,17,18,19,21).
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one has a molecular weight of 377.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one is sourced from PubChem (CID 135585432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).