2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C28H31N3O4S2 — CID 44894329

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C28H31N3O4S2/c1-34-23-9-8-21(17-24(23)35-2)31-27(33)26-22(12-15-36-26)29-28(31)37-18-25(32)30-13-10-20(11-14-30)16-19-6-4-3-5-7-19/h3-9,17,20H,10-16,18H2,1-2H3
InChIKeyBNBGJQQEVDAFHC-UHFFFAOYSA-N
MW537.71 g/mol
LogP4.47
Rot. Bonds8

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 44894329) has the molecular formula C28H31N3O4S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID44894329
Molecular FormulaC28H31N3O4S2
Molecular Weight537.71 g/mol
Exact Mass537.18
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc3c(c2=O)SCC3)cc1OC
InChIInChI=1S/C28H31N3O4S2/c1-34-23-9-8-21(17-24(23)35-2)31-27(33)26-22(12-15-36-26)29-28(31)37-18-25(32)30-13-10-20(11-14-30)16-19-6-4-3-5-7-19/h3-9,17,20H,10-16,18H2,1-2H3
InChIKeyBNBGJQQEVDAFHC-UHFFFAOYSA-N
XLogP4.47
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207908
3-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563287
3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563290
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563191
3-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207905
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one
CID 16531999
1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 2436007
3-(3-methoxyphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207870
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563289
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 756731
3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816946
N-benzyl-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155269

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 44894329) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc3c(c2=O)SCC3)cc1OC.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is BNBGJQQEVDAFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S2/c1-34-23-9-8-21(17-24(23)35-2)31-27(33)26-22(12-15-36-26)29-28(31)37-18-25(32)30-13-10-20(11-14-30)16-19-6-4-3-5-7-19/h3-9,17,20H,10-16,18H2,1-2H3.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 537.71 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 44894329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).