2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

C21H19N3O2S2 — CID 135407989

IUPAC2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C21H19N3O2S2/c1-2-7-14-12-19(25)23-21(22-14)27-13-20(26)24-15-8-3-5-10-17(15)28-18-11-6-4-9-16(18)24/h3-6,8-12H,2,7,13H2,1H3,(H,22,23,25)
InChIKeyALLGUJNTAHLONN-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.64
Rot. Bonds5

About 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135407989) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135407989
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C21H19N3O2S2/c1-2-7-14-12-19(25)23-21(22-14)27-13-20(26)24-15-8-3-5-10-17(15)28-18-11-6-4-9-16(18)24/h3-6,8-12H,2,7,13H2,1H3,(H,22,23,25)
InChIKeyALLGUJNTAHLONN-UHFFFAOYSA-N
XLogP4.64
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135407989) is 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is ALLGUJNTAHLONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-2-7-14-12-19(25)23-21(22-14)27-13-20(26)24-15-8-3-5-10-17(15)28-18-11-6-4-9-16(18)24/h3-6,8-12H,2,7,13H2,1H3,(H,22,23,25).
What are the key properties of 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 409.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135407989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).