3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one

C20H21N3O3S2 — CID 46922154

IUPAC3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2c(SCC(=O)N3CCCC3)nc3ccsc3c2=O)c1
InChIInChI=1S/C20H21N3O3S2/c1-26-15-6-4-5-14(11-15)12-23-19(25)18-16(7-10-27-18)21-20(23)28-13-17(24)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12-13H2,1H3
InChIKeyIAKHBCKBZGPMDF-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.23
Rot. Bonds6

About 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one

3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 46922154) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID46922154
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2c(SCC(=O)N3CCCC3)nc3ccsc3c2=O)c1
InChIInChI=1S/C20H21N3O3S2/c1-26-15-6-4-5-14(11-15)12-23-19(25)18-16(7-10-27-18)21-20(23)28-13-17(24)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12-13H2,1H3
InChIKeyIAKHBCKBZGPMDF-UHFFFAOYSA-N
XLogP3.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921701
N-(3,5-dimethoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922197
3-[(4-fluorophenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921442
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one
CID 53206525
3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922509
6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4230103
3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 50772033
3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 22424400
N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921970
3-benzyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 40820266
12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92599937

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one (CID 46922154) is 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one is COc1cccc(Cn2c(SCC(=O)N3CCCC3)nc3ccsc3c2=O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is IAKHBCKBZGPMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-26-15-6-4-5-14(11-15)12-23-19(25)18-16(7-10-27-18)21-20(23)28-13-17(24)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12-13H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 415.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46922154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).