1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C13H8BrN3OS — CID 2774822

IUPAC1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Br)cc2)c2ncccc12
InChIInChI=1S/C13H8BrN3OS/c14-8-3-5-9(6-4-8)17-11-10(2-1-7-15-11)12(18)16-13(17)19/h1-7H,(H,16,18,19)
InChIKeyNAONAOVYCQTYGN-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.21
Rot. Bonds1

About 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 2774822) has the molecular formula C13H8BrN3OS and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID2774822
Molecular FormulaC13H8BrN3OS
Molecular Weight334.20 g/mol
Exact Mass332.96
IUPAC Name1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Br)cc2)c2ncccc12
InChIInChI=1S/C13H8BrN3OS/c14-8-3-5-9(6-4-8)17-11-10(2-1-7-15-11)12(18)16-13(17)19/h1-7H,(H,16,18,19)
InChIKeyNAONAOVYCQTYGN-UHFFFAOYSA-N
XLogP3.21
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 2774822) is 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c2ncccc12.
What is the InChIKey of 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is NAONAOVYCQTYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3OS/c14-8-3-5-9(6-4-8)17-11-10(2-1-7-15-11)12(18)16-13(17)19/h1-7H,(H,16,18,19).
What are the key properties of 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 334.20 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2774822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).