[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

C18H23N2O3S+ — CID 7164243

IUPAC[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
SMILESCc1sc2c(c1C)C[NH+](C[C@H]1CCCO1)CN2C(=O)c1ccco1
InChIInChI=1S/C18H22N2O3S/c1-12-13(2)24-18-15(12)10-19(9-14-5-3-7-22-14)11-20(18)17(21)16-6-4-8-23-16/h4,6,8,14H,3,5,7,9-11H2,1-2H3/p+1/t14-/m1/s1
InChIKeyUTGVCZPDXCXSQC-CQSZACIVSA-O
MW347.46 g/mol
LogP2.14
Rot. Bonds3

About [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

[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 (PubChem CID 7164243) has the molecular formula C18H23N2O3S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID7164243
Molecular FormulaC18H23N2O3S+
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name[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
SMILESCc1sc2c(c1C)C[NH+](C[C@H]1CCCO1)CN2C(=O)c1ccco1
InChIInChI=1S/C18H22N2O3S/c1-12-13(2)24-18-15(12)10-19(9-14-5-3-7-22-14)11-20(18)17(21)16-6-4-8-23-16/h4,6,8,14H,3,5,7,9-11H2,1-2H3/p+1/t14-/m1/s1
InChIKeyUTGVCZPDXCXSQC-CQSZACIVSA-O
XLogP2.14
TPSA47.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Related Compounds

[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
[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(furan-2-yl)methanone
CID 4294558
[5,6-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(furan-2-yl)methanone
CID 1187953
oxolan-2-ylmethyl furan-2-carboxylate
CID 551325
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110414536
N-[(2R)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]furan-2-carboxamide
CID 34747152
(3R)-1-(furan-2-carbonyl)-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 34750702
4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111167716
[4-(2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 20913238
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 124754048
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1sc2c(c1C)C[NH+](C[C@H]1CCCO1)CN2C(=O)c1ccco1.
What is the InChIKey of [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?
The InChIKey is UTGVCZPDXCXSQC-CQSZACIVSA-O. The full InChI is InChI=1S/C18H22N2O3S/c1-12-13(2)24-18-15(12)10-19(9-14-5-3-7-22-14)11-20(18)17(21)16-6-4-8-23-16/h4,6,8,14H,3,5,7,9-11H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 347.46 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 7164243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).