(6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C21H25N3O2S2 — CID 7158487

IUPAC(6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2)S[C@@H](C)C3)CC1
InChIInChI=1S/C21H25N3O2S2/c1-14-8-10-23(11-9-14)18(25)13-27-21-22-17-12-15(2)28-19(17)20(26)24(21)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t15-/m0/s1
InChIKeyIXYRXMPMWUDNDO-HNNXBMFYSA-N
MW415.58 g/mol
LogP3.62
Rot. Bonds4

About (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

(6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7158487) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7158487
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name(6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2)S[C@@H](C)C3)CC1
InChIInChI=1S/C21H25N3O2S2/c1-14-8-10-23(11-9-14)18(25)13-27-21-22-17-12-15(2)28-19(17)20(26)24(21)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t15-/m0/s1
InChIKeyIXYRXMPMWUDNDO-HNNXBMFYSA-N
XLogP3.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158516
6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4285467
(6R)-6-methyl-2-phenacylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158554
6-methyl-2-methylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4068171
3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4614250
2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158561
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4146587
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5060516
(6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 40777100
(6S)-3-(4-fluorophenyl)-6-methyl-2-(2-phenylethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 8550020
ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158540

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7158487) is (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2)S[C@@H](C)C3)CC1.
What is the InChIKey of (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is IXYRXMPMWUDNDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-14-8-10-23(11-9-14)18(25)13-27-21-22-17-12-15(2)28-19(17)20(26)24(21)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
(6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 415.58 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7158487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).