1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C16H14ClN3OS — CID 172994209

IUPAC1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)NC1c1cc2ccccc2nc1Cl
InChIInChI=1S/C16H14ClN3OS/c1-8-13(9(2)21)14(20-16(22)18-8)11-7-10-5-3-4-6-12(10)19-15(11)17/h3-7,14H,1-2H3,(H2,18,20,22)
InChIKeyINTALDOHGVTDFW-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.27
Rot. Bonds2

About 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 172994209) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID172994209
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)NC1c1cc2ccccc2nc1Cl
InChIInChI=1S/C16H14ClN3OS/c1-8-13(9(2)21)14(20-16(22)18-8)11-7-10-5-3-4-6-12(10)19-15(11)17/h3-7,14H,1-2H3,(H2,18,20,22)
InChIKeyINTALDOHGVTDFW-UHFFFAOYSA-N
XLogP3.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 172994209) is 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(C)NC(=S)NC1c1cc2ccccc2nc1Cl.
What is the InChIKey of 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is INTALDOHGVTDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-8-13(9(2)21)14(20-16(22)18-8)11-7-10-5-3-4-6-12(10)19-15(11)17/h3-7,14H,1-2H3,(H2,18,20,22).
What are the key properties of 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 331.83 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroquinolin-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 172994209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).