4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one

C19H18N2O2S2 — CID 135924000

IUPAC4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C19H18N2O2S2/c1-2-14-15(11-13-7-4-3-5-8-13)20-19(21-18(14)23)25-12-16(22)17-9-6-10-24-17/h3-10H,2,11-12H2,1H3,(H,20,21,23)
InChIKeyCMXCPYBMSNJSAK-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.96
Rot. Bonds7

About 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one

4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135924000) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135924000
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC Name4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C19H18N2O2S2/c1-2-14-15(11-13-7-4-3-5-8-13)20-19(21-18(14)23)25-12-16(22)17-9-6-10-24-17/h3-10H,2,11-12H2,1H3,(H,20,21,23)
InChIKeyCMXCPYBMSNJSAK-UHFFFAOYSA-N
XLogP3.96
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 135924000) is 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one is CCc1c(Cc2ccccc2)nc(SCC(=O)c2cccs2)[nH]c1=O.
What is the InChIKey of 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is CMXCPYBMSNJSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-2-14-15(11-13-7-4-3-5-8-13)20-19(21-18(14)23)25-12-16(22)17-9-6-10-24-17/h3-10H,2,11-12H2,1H3,(H,20,21,23).
What are the key properties of 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 370.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135924000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).