2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H27N4O5S2+ — CID 2462107

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C23H26N4O5S2/c28-22-21-16-3-1-2-4-19(16)33-23(21)25-20(24-22)14-26-7-9-27(10-8-26)34(29,30)15-5-6-17-18(13-15)32-12-11-31-17/h5-6,13H,1-4,7-12,14H2,(H,24,25,28)/p+1
InChIKeyZIEJNJDOGXYEOF-UHFFFAOYSA-O
MW503.63 g/mol
LogP0.72
Rot. Bonds4

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

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2462107) has the molecular formula C23H27N4O5S2+ and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2462107
Molecular FormulaC23H27N4O5S2+
Molecular Weight503.63 g/mol
Exact Mass503.14
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C23H26N4O5S2/c28-22-21-16-3-1-2-4-19(16)33-23(21)25-20(24-22)14-26-7-9-27(10-8-26)34(29,30)15-5-6-17-18(13-15)32-12-11-31-17/h5-6,13H,1-4,7-12,14H2,(H,24,25,28)/p+1
InChIKeyZIEJNJDOGXYEOF-UHFFFAOYSA-O
XLogP0.72
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-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

2-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586170
2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653967
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2655666
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
2-[[4-(5-methylfuran-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9419052
2-[[4-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11909164
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
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930450
2-[[4-(2-methylquinoline-4-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2461886
10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4843056
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-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8602587

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2462107) is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-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-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZIEJNJDOGXYEOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O5S2/c28-22-21-16-3-1-2-4-19(16)33-23(21)25-20(24-22)14-26-7-9-27(10-8-26)34(29,30)15-5-6-17-18(13-15)32-12-11-31-17/h5-6,13H,1-4,7-12,14H2,(H,24,25,28)/p+1.
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 503.63 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2462107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).