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

C18H14N4O2S2 — CID 135502719

IUPAC4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C18H14N4O2S2/c19-15-9-16(23)21-18(20-15)25-10-17(24)22-11-5-1-3-7-13(11)26-14-8-4-2-6-12(14)22/h1-9H,10H2,(H3,19,20,21,23)
InChIKeyJHCOBKMPHXGYLX-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.27
Rot. Bonds3

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

4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135502719) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135502719
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C18H14N4O2S2/c19-15-9-16(23)21-18(20-15)25-10-17(24)22-11-5-1-3-7-13(11)26-14-8-4-2-6-12(14)22/h1-9H,10H2,(H3,19,20,21,23)
InChIKeyJHCOBKMPHXGYLX-UHFFFAOYSA-N
XLogP3.27
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 135502719) is 4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of 4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is JHCOBKMPHXGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c19-15-9-16(23)21-18(20-15)25-10-17(24)22-11-5-1-3-7-13(11)26-14-8-4-2-6-12(14)22/h1-9H,10H2,(H3,19,20,21,23).
What are the key properties of 4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one?
4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 382.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135502719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).