2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C21H25N3O4S2 — CID 42126899

IUPAC2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c(c2=O)S[C@@H](C)C3)cc1
InChIInChI=1S/C21H25N3O4S2/c1-13-10-17-19(30-13)20(26)24(14-5-7-15(27-2)8-6-14)21(23-17)29-12-18(25)22-11-16-4-3-9-28-16/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,22,25)/t13-,16+/m0/s1
InChIKeyYPAKBYBSPKASDV-XJKSGUPXSA-N
MW447.58 g/mol
LogP2.67
Rot. Bonds7

About 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 42126899) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID42126899
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c(c2=O)S[C@@H](C)C3)cc1
InChIInChI=1S/C21H25N3O4S2/c1-13-10-17-19(30-13)20(26)24(14-5-7-15(27-2)8-6-14)21(23-17)29-12-18(25)22-11-16-4-3-9-28-16/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,22,25)/t13-,16+/m0/s1
InChIKeyYPAKBYBSPKASDV-XJKSGUPXSA-N
XLogP2.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2155332
N-(2,4-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3501364
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42428100
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2155387
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 41101843
N-(3-methoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4614368
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
2-[[(6S)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7101013
N-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4609690
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5309721
2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158561
(6R)-6-methyl-2-phenacylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158554

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 42126899) is 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c(c2=O)S[C@@H](C)C3)cc1.
What is the InChIKey of 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is YPAKBYBSPKASDV-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-13-10-17-19(30-13)20(26)24(14-5-7-15(27-2)8-6-14)21(23-17)29-12-18(25)22-11-16-4-3-9-28-16/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,22,25)/t13-,16+/m0/s1.
What are the key properties of 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 447.58 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 42126899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).