2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C22H25N3O2S2 — CID 18470316

IUPAC2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(CCCCCCCSc1ncc(Cc2cccnc2)c(=O)[nH]1)c1cccs1
InChIInChI=1S/C22H25N3O2S2/c26-19(20-10-7-13-28-20)9-4-2-1-3-5-12-29-22-24-16-18(21(27)25-22)14-17-8-6-11-23-15-17/h6-8,10-11,13,15-16H,1-5,9,12,14H2,(H,24,25,27)
InChIKeyCWJATHABKDVKHO-UHFFFAOYSA-N
MW427.60 g/mol
LogP5.13
Rot. Bonds12

About 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470316) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470316
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(CCCCCCCSc1ncc(Cc2cccnc2)c(=O)[nH]1)c1cccs1
InChIInChI=1S/C22H25N3O2S2/c26-19(20-10-7-13-28-20)9-4-2-1-3-5-12-29-22-24-16-18(21(27)25-22)14-17-8-6-11-23-15-17/h6-8,10-11,13,15-16H,1-5,9,12,14H2,(H,24,25,27)
InChIKeyCWJATHABKDVKHO-UHFFFAOYSA-N
XLogP5.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470316) is 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=C(CCCCCCCSc1ncc(Cc2cccnc2)c(=O)[nH]1)c1cccs1.
What is the InChIKey of 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is CWJATHABKDVKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c26-19(20-10-7-13-28-20)9-4-2-1-3-5-12-29-22-24-16-18(21(27)25-22)14-17-8-6-11-23-15-17/h6-8,10-11,13,15-16H,1-5,9,12,14H2,(H,24,25,27).
What are the key properties of 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 427.60 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxo-8-thiophen-2-yloctyl)sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).