2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C22H18N4O2S — CID 135448835

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)N2CCCc3ccccc32)[nH]c1=O
InChIInChI=1S/C22H18N4O2S/c23-13-17-20(16-8-2-1-3-9-16)24-22(25-21(17)28)29-14-19(27)26-12-6-10-15-7-4-5-11-18(15)26/h1-5,7-9,11H,6,10,12,14H2,(H,24,25,28)
InChIKeyLOLFTDFVMJTAPD-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.38
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135448835) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135448835
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)N2CCCc3ccccc32)[nH]c1=O
InChIInChI=1S/C22H18N4O2S/c23-13-17-20(16-8-2-1-3-9-16)24-22(25-21(17)28)29-14-19(27)26-12-6-10-15-7-4-5-11-18(15)26/h1-5,7-9,11H,6,10,12,14H2,(H,24,25,28)
InChIKeyLOLFTDFVMJTAPD-UHFFFAOYSA-N
XLogP3.38
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135447480
3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one
CID 135535458
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-(2-cyanophenyl)butanamide
CID 3243454
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)ethanone
CID 135408403
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
7-(3,4-dihydro-2H-quinolin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4233844
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3169097
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4188760
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N,N-diphenylacetamide
CID 135408129
1-(3,4-dihydroquinolin-1(2H)-yl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]ethanone
CID 135413054
6-amino-2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-5-phenyl-4(3H)-pyrimidinone
CID 135414687

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135448835) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCC(=O)N2CCCc3ccccc32)[nH]c1=O.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is LOLFTDFVMJTAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c23-13-17-20(16-8-2-1-3-9-16)24-22(25-21(17)28)29-14-19(27)26-12-6-10-15-7-4-5-11-18(15)26/h1-5,7-9,11H,6,10,12,14H2,(H,24,25,28).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 402.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135448835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).