3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene

C19H22N4O2S3 — CID 2561714

IUPAC3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
SMILESO=S(=O)(c1cccs1)N1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1
InChIInChI=1S/C19H22N4O2S3/c24-28(25,16-7-4-12-26-16)23-10-8-22(9-11-23)18-17-14-5-2-1-3-6-15(14)27-19(17)21-13-20-18/h4,7,12-13H,1-3,5-6,8-11H2
InChIKeyKKKVEOOBTIUZGR-UHFFFAOYSA-N
MW434.61 g/mol
LogP3.53
Rot. Bonds3

About 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene

3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene (PubChem CID 2561714) has the molecular formula C19H22N4O2S3 and a molecular weight of 434.61 g/mol. Its IUPAC name is 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
PubChem CID2561714
Molecular FormulaC19H22N4O2S3
Molecular Weight434.61 g/mol
Exact Mass434.09
IUPAC Name3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
SMILESO=S(=O)(c1cccs1)N1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1
InChIInChI=1S/C19H22N4O2S3/c24-28(25,16-7-4-12-26-16)23-10-8-22(9-11-23)18-17-14-5-2-1-3-6-15(14)27-19(17)21-13-20-18/h4,7,12-13H,1-3,5-6,8-11H2
InChIKeyKKKVEOOBTIUZGR-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene?
The IUPAC name of 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene (CID 2561714) is 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene.
What is the SMILES notation for 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene?
The canonical SMILES for 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene is O=S(=O)(c1cccs1)N1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1.
What is the InChIKey of 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene?
The InChIKey is KKKVEOOBTIUZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S3/c24-28(25,16-7-4-12-26-16)23-10-8-22(9-11-23)18-17-14-5-2-1-3-6-15(14)27-19(17)21-13-20-18/h4,7,12-13H,1-3,5-6,8-11H2.
What are the key properties of 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene?
3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene has a molecular weight of 434.61 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene is sourced from PubChem (CID 2561714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).