(4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one

C17H15ClN2O2S — CID 7858333

IUPAC(4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(C)s2)NC(=O)N1
InChIInChI=1S/C17H15ClN2O2S/c1-9-3-8-13(23-9)15-14(10(2)19-17(22)20-15)16(21)11-4-6-12(18)7-5-11/h3-8,15H,1-2H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyDOAAVWVATWLKFY-OAHLLOKOSA-N
MW346.84 g/mol
LogP4.22
Rot. Bonds3

About (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one

(4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 7858333) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID7858333
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name(4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(C)s2)NC(=O)N1
InChIInChI=1S/C17H15ClN2O2S/c1-9-3-8-13(23-9)15-14(10(2)19-17(22)20-15)16(21)11-4-6-12(18)7-5-11/h3-8,15H,1-2H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyDOAAVWVATWLKFY-OAHLLOKOSA-N
XLogP4.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one with MolForge

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Related Compounds

(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
(4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7870441
(4R)-5-(4-chlorobenzoyl)-6-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7870448
(4R)-5-(4-chlorobenzoyl)-4-(2,4-dimethylphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7858259
(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7858271
(4R)-5-(4-chlorobenzoyl)-4-(2-chloro-6-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7733563
2-methoxyethyl (4R)-6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7258816
5-(4-chlorobenzoyl)-4-[4-(difluoromethoxy)phenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 3928414
(4R)-5-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7859917
(4S)-5-(4-chlorobenzoyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 7715483
(4S)-5-benzoyl-4-(2-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7798146
5-(4-chlorobenzoyl)-4-ethoxy-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 102385232

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one (CID 7858333) is (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one is CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(C)s2)NC(=O)N1.
What is the InChIKey of (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is DOAAVWVATWLKFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-9-3-8-13(23-9)15-14(10(2)19-17(22)20-15)16(21)11-4-6-12(18)7-5-11/h3-8,15H,1-2H3,(H2,19,20,22)/t15-/m1/s1.
What are the key properties of (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 346.84 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 7858333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).