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

C20H20N2O2S2 — CID 135923993

IUPAC4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2ccccc2)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C20H20N2O2S2/c1-13(2)18-15(11-14-7-4-3-5-8-14)21-20(22-19(18)24)26-12-16(23)17-9-6-10-25-17/h3-10,13H,11-12H2,1-2H3,(H,21,22,24)
InChIKeyUMNNXQJHAIXFPD-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.52
Rot. Bonds7

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

4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135923993) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135923993
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2ccccc2)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C20H20N2O2S2/c1-13(2)18-15(11-14-7-4-3-5-8-14)21-20(22-19(18)24)26-12-16(23)17-9-6-10-25-17/h3-10,13H,11-12H2,1-2H3,(H,21,22,24)
InChIKeyUMNNXQJHAIXFPD-UHFFFAOYSA-N
XLogP4.52
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-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

Related Compounds

4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953
4-benzyl-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135869732
6-Benzyl-5-ethyl-2-[(phenylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135869733
N-(4-oxothieno[2,3-d][1,3]thiazin-2-yl)-4-phenylbutanamide
CID 71681203
2-(sec-butylthio)-5-(thiophen-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,5H)-dione
CID 135405509
4-(cyclohexylmethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 136141583
4-benzoyl-2-cyclopentylsulfanyl-5-ethyl-1H-pyrimidin-6-one
CID 135510339
2-[(2-Fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135500707
4-(benzothiophen-3-ylmethyl)-2-isopropylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135511224
4-(benzothiophen-3-ylmethyl)-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135511225
4-methyl-N-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzamide
CID 135950146

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135923993) is 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(Cc2ccccc2)nc(SCC(=O)c2cccs2)[nH]c1=O.
What is the InChIKey of 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is UMNNXQJHAIXFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-13(2)18-15(11-14-7-4-3-5-8-14)21-20(22-19(18)24)26-12-16(23)17-9-6-10-25-17/h3-10,13H,11-12H2,1-2H3,(H,21,22,24).
What are the key properties of 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 384.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135923993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).