4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one

C26H21N3O2S3 — CID 135408199

IUPAC4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C26H21N3O2S3/c1-17-10-12-19(13-11-17)32-15-18-14-24(30)28-26(27-18)33-16-25(31)29-20-6-2-4-8-22(20)34-23-9-5-3-7-21(23)29/h2-14H,15-16H2,1H3,(H,27,28,30)
InChIKeyKAKSWWGCWNWGCG-UHFFFAOYSA-N
MW503.67 g/mol
LogP6.29
Rot. Bonds6

About 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one

4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135408199) has the molecular formula C26H21N3O2S3 and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135408199
Molecular FormulaC26H21N3O2S3
Molecular Weight503.67 g/mol
Exact Mass503.08
IUPAC Name4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C26H21N3O2S3/c1-17-10-12-19(13-11-17)32-15-18-14-24(30)28-26(27-18)33-16-25(31)29-20-6-2-4-8-22(20)34-23-9-5-3-7-21(23)29/h2-14H,15-16H2,1H3,(H,27,28,30)
InChIKeyKAKSWWGCWNWGCG-UHFFFAOYSA-N
XLogP6.29
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 135408199) is 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one is Cc1ccc(SCc2cc(=O)[nH]c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is KAKSWWGCWNWGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S3/c1-17-10-12-19(13-11-17)32-15-18-14-24(30)28-26(27-18)33-16-25(31)29-20-6-2-4-8-22(20)34-23-9-5-3-7-21(23)29/h2-14H,15-16H2,1H3,(H,27,28,30).
What are the key properties of 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one?
4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 503.67 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfanylmethyl]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135408199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).