2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one

C18H20N2O3S2 — CID 44527239

IUPAC2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCSc1nc2scc(C)c2c(=O)n1Cc1cccc(OC)c1
InChIInChI=1S/C18H20N2O3S2/c1-12-11-25-16-15(12)17(21)20(18(19-16)24-8-7-22-2)10-13-5-4-6-14(9-13)23-3/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeySOQOBEULVHRQBW-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.56
Rot. Bonds7

About 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one

2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 44527239) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID44527239
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCSc1nc2scc(C)c2c(=O)n1Cc1cccc(OC)c1
InChIInChI=1S/C18H20N2O3S2/c1-12-11-25-16-15(12)17(21)20(18(19-16)24-8-7-22-2)10-13-5-4-6-14(9-13)23-3/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeySOQOBEULVHRQBW-UHFFFAOYSA-N
XLogP3.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 727650
N-(3-Methoxybenzyl)-4-Oxo-3,4-Dihydrothieno[2,3-D]pyrimidine-2-Carboxamide
CID 68738441
5-[(4-carbamoylphenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652089
5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide
CID 59652149
5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652191
5-(benzylsulfanylmethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652211
5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652251
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
5-[[4-(hydroxymethyl)phenyl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652363
5-[[4-(methoxymethyl)phenyl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652386
5-[[(4-Cyanophenyl)methoxy]methyl]-1,4-dihydro-N-[(3-methoxyphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-2-carboxamide
CID 59652391
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 69245137

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one (CID 44527239) is 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one is COCCSc1nc2scc(C)c2c(=O)n1Cc1cccc(OC)c1.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SOQOBEULVHRQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12-11-25-16-15(12)17(21)20(18(19-16)24-8-7-22-2)10-13-5-4-6-14(9-13)23-3/h4-6,9,11H,7-8,10H2,1-3H3.
What are the key properties of 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 44527239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).