6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one

C25H20N4O2S2 — CID 2168879

IUPAC6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one
SMILESCc1cccc(-n2c(N)cc(=O)nc2SCC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C25H20N4O2S2/c1-16-7-6-8-17(13-16)28-22(26)14-23(30)27-25(28)32-15-24(31)29-18-9-2-4-11-20(18)33-21-12-5-3-10-19(21)29/h2-14H,15,26H2,1H3
InChIKeyMRJKZSPWWBBDKL-UHFFFAOYSA-N
MW472.60 g/mol
LogP5.04
Rot. Bonds4

About 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one

6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one (PubChem CID 2168879) has the molecular formula C25H20N4O2S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one
PubChem CID2168879
Molecular FormulaC25H20N4O2S2
Molecular Weight472.60 g/mol
Exact Mass472.10
IUPAC Name6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one
SMILESCc1cccc(-n2c(N)cc(=O)nc2SCC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C25H20N4O2S2/c1-16-7-6-8-17(13-16)28-22(26)14-23(30)27-25(28)32-15-24(31)29-18-9-2-4-11-20(18)33-21-12-5-3-10-19(21)29/h2-14H,15,26H2,1H3
InChIKeyMRJKZSPWWBBDKL-UHFFFAOYSA-N
XLogP5.04
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one?
The IUPAC name of 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one (CID 2168879) is 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one?
The canonical SMILES for 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one is Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one?
The InChIKey is MRJKZSPWWBBDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S2/c1-16-7-6-8-17(13-16)28-22(26)14-23(30)27-25(28)32-15-24(31)29-18-9-2-4-11-20(18)33-21-12-5-3-10-19(21)29/h2-14H,15,26H2,1H3.
What are the key properties of 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one?
6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one has a molecular weight of 472.60 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one is sourced from PubChem (CID 2168879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).