5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C15H17ClN2O3S — CID 83952615

IUPAC5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1cc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc(Cl)c1OC
InChIInChI=1S/C15H17ClN2O3S/c1-4-21-12-7-9(6-11(16)13(12)20-3)5-10-8(2)17-15(22)18-14(10)19/h6-7H,4-5H2,1-3H3,(H2,17,18,19,22)
InChIKeySQLCWWQDAFVYMQ-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.39
Rot. Bonds5

About 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83952615) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83952615
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1cc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc(Cl)c1OC
InChIInChI=1S/C15H17ClN2O3S/c1-4-21-12-7-9(6-11(16)13(12)20-3)5-10-8(2)17-15(22)18-14(10)19/h6-7H,4-5H2,1-3H3,(H2,17,18,19,22)
InChIKeySQLCWWQDAFVYMQ-UHFFFAOYSA-N
XLogP3.39
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2730678
5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 46706312
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7911572
6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953480
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332519
6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 931559
3-chloro-5-ethoxy-4-methoxyphenol
CID 121210329
2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043970
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529331
1-(3-chloro-5-ethoxy-4-methoxyphenyl)propan-1-one
CID 83952614

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83952615) is 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is CCOc1cc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc(Cl)c1OC.
What is the InChIKey of 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is SQLCWWQDAFVYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-4-21-12-7-9(6-11(16)13(12)20-3)5-10-8(2)17-15(22)18-14(10)19/h6-7H,4-5H2,1-3H3,(H2,17,18,19,22).
What are the key properties of 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 340.83 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83952615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).