2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H24N3OS+ — CID 8602587

IUPAC2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1
InChIInChI=1S/C17H23N3OS/c1-11-5-4-8-20(9-11)10-14-18-16(21)15-12-6-2-3-7-13(12)22-17(15)19-14/h11H,2-10H2,1H3,(H,18,19,21)/p+1/t11-/m0/s1
InChIKeyVLDUHISXSGSJCE-NSHDSACASA-O
MW318.47 g/mol
LogP1.68
Rot. Bonds2

About 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8602587) has the molecular formula C17H24N3OS+ and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8602587
Molecular FormulaC17H24N3OS+
Molecular Weight318.47 g/mol
Exact Mass318.16
IUPAC Name2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1
InChIInChI=1S/C17H23N3OS/c1-11-5-4-8-20(9-11)10-14-18-16(21)15-12-6-2-3-7-13(12)22-17(15)19-14/h11H,2-10H2,1H3,(H,18,19,21)/p+1/t11-/m0/s1
InChIKeyVLDUHISXSGSJCE-NSHDSACASA-O
XLogP1.68
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 8014448
2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2488032
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide
CID 2461098
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965
2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47007184
2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653967
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
2-[(1-methylpiperidin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one iodide
CID 16640351
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8929800
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653685
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8602587) is 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1.
What is the InChIKey of 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VLDUHISXSGSJCE-NSHDSACASA-O. The full InChI is InChI=1S/C17H23N3OS/c1-11-5-4-8-20(9-11)10-14-18-16(21)15-12-6-2-3-7-13(12)22-17(15)19-14/h11H,2-10H2,1H3,(H,18,19,21)/p+1/t11-/m0/s1.
What are the key properties of 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 318.47 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8602587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).