[5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone

C20H25N2O2S+ — CID 6972744

IUPAC[5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone
SMILESCc1sc2c(c1C)C[NH+](C[C@@H]1CCCO1)CN2C(=O)c1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-14-15(2)25-20-18(14)12-21(11-17-9-6-10-24-17)13-22(20)19(23)16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3/p+1/t17-/m0/s1
InChIKeyNTQUVSVZEWRJKV-KRWDZBQOSA-O
MW357.50 g/mol
LogP2.55
Rot. Bonds3

About [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone

[5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone (PubChem CID 6972744) has the molecular formula C20H25N2O2S+ and a molecular weight of 357.50 g/mol. Its IUPAC name is [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone
PubChem CID6972744
Molecular FormulaC20H25N2O2S+
Molecular Weight357.50 g/mol
Exact Mass357.16
IUPAC Name[5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone
SMILESCc1sc2c(c1C)C[NH+](C[C@@H]1CCCO1)CN2C(=O)c1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-14-15(2)25-20-18(14)12-21(11-17-9-6-10-24-17)13-22(20)19(23)16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3/p+1/t17-/m0/s1
InChIKeyNTQUVSVZEWRJKV-KRWDZBQOSA-O
XLogP2.55
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone with MolForge

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Related Compounds

[5,6-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(furan-2-yl)methanone
CID 7164243
[5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone
CID 4106819
(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 8010689
(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9268351
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8596786
2-(2-methylphenyl)-5-(oxolan-2-yl)pentanoic acid
CID 79421580
methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60565348
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
N-benzyl-N-methyl-2-(oxan-2-yl)acetamide
CID 110409576
(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9321906
4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid
CID 10308140
acetamide;acetylene;(2S)-2-benzyloxolane;ethane
CID 144598785

Frequently Asked Questions

What is the IUPAC name of [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone?
The IUPAC name of [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone (CID 6972744) is [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone.
What is the SMILES notation for [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone?
The canonical SMILES for [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone is Cc1sc2c(c1C)C[NH+](C[C@@H]1CCCO1)CN2C(=O)c1ccccc1.
What is the InChIKey of [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone?
The InChIKey is NTQUVSVZEWRJKV-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H24N2O2S/c1-14-15(2)25-20-18(14)12-21(11-17-9-6-10-24-17)13-22(20)19(23)16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone?
[5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone has a molecular weight of 357.50 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone is sourced from PubChem (CID 6972744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).