2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C16H18N2O3S — CID 135414603

IUPAC2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C16H18N2O3S/c1-4-21-14-6-5-12(11(3)19)8-13(14)9-22-16-17-10(2)7-15(20)18-16/h5-8H,4,9H2,1-3H3,(H,17,18,20)
InChIKeyMAUJBGRIRGNBLZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.97
Rot. Bonds6

About 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135414603) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135414603
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C16H18N2O3S/c1-4-21-14-6-5-12(11(3)19)8-13(14)9-22-16-17-10(2)7-15(20)18-16/h5-8H,4,9H2,1-3H3,(H,17,18,20)
InChIKeyMAUJBGRIRGNBLZ-UHFFFAOYSA-N
XLogP2.97
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135447079
1-[4-ethoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60626918
2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 878331
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 2798614
1-[3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43250419
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
1-[4-ethoxy-3-[(2-methylquinazolin-4-yl)sulfanylmethyl]phenyl]ethanone
CID 7144829
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
1-[3-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43299686
1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60731108
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135414603) is 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is CCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MAUJBGRIRGNBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-14-6-5-12(11(3)19)8-13(14)9-22-16-17-10(2)7-15(20)18-16/h5-8H,4,9H2,1-3H3,(H,17,18,20).
What are the key properties of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 318.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135414603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).