2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C18H21N3O2S — CID 135413054

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C18H21N3O2S/c1-2-6-14-11-16(22)20-18(19-14)24-12-17(23)21-10-5-8-13-7-3-4-9-15(13)21/h3-4,7,9,11H,2,5-6,8,10,12H2,1H3,(H,19,20,22)
InChIKeyYRZYRDKRGWZLAQ-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.79
Rot. Bonds5

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135413054) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135413054
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C18H21N3O2S/c1-2-6-14-11-16(22)20-18(19-14)24-12-17(23)21-10-5-8-13-7-3-4-9-15(13)21/h3-4,7,9,11H,2,5-6,8,10,12H2,1H3,(H,19,20,22)
InChIKeyYRZYRDKRGWZLAQ-UHFFFAOYSA-N
XLogP2.79
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-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 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135413054) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is YRZYRDKRGWZLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-6-14-11-16(22)20-18(19-14)24-12-17(23)21-10-5-8-13-7-3-4-9-15(13)21/h3-4,7,9,11H,2,5-6,8,10,12H2,1H3,(H,19,20,22).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 343.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135413054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).