3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

C21H22ClN3O2S2 — CID 22424400

IUPAC3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCC1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)C1
InChIInChI=1S/C21H22ClN3O2S2/c1-14-5-4-9-24(11-14)18(26)13-29-21-23-17-8-10-28-19(17)20(27)25(21)12-15-6-2-3-7-16(15)22/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3
InChIKeyQCELYOSLZFKPAR-UHFFFAOYSA-N
MW448.01 g/mol
LogP4.51
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 22424400) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID22424400
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC Name3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCC1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)C1
InChIInChI=1S/C21H22ClN3O2S2/c1-14-5-4-9-24(11-14)18(26)13-29-21-23-17-8-10-28-19(17)20(27)25(21)12-15-6-2-3-7-16(15)22/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3
InChIKeyQCELYOSLZFKPAR-UHFFFAOYSA-N
XLogP4.51
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 46922315
3-[(2-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921701
3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4061979
3-[(2-methoxyphenyl)methyl]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921727
3-[(4-fluorophenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921442
2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4050953
2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1470375
3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922154
3-butyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 3644807
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 33328960
ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 3257873

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (CID 22424400) is 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is CC1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)C1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is QCELYOSLZFKPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c1-14-5-4-9-24(11-14)18(26)13-29-21-23-17-8-10-28-19(17)20(27)25(21)12-15-6-2-3-7-16(15)22/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 448.01 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 22424400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).