12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one

C14H14N4O3S2 — CID 154704151

IUPAC12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one
SMILESO=C1c2ccncc2NC2CN(S(=O)(=O)c3ccsc3)CCN12
InChIInChI=1S/C14H14N4O3S2/c19-14-11-1-3-15-7-12(11)16-13-8-17(4-5-18(13)14)23(20,21)10-2-6-22-9-10/h1-3,6-7,9,13,16H,4-5,8H2
InChIKeyFZDTXXMBDAUXRY-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.04
Rot. Bonds2

About 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one

12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one (PubChem CID 154704151) has the molecular formula C14H14N4O3S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one
PubChem CID154704151
Molecular FormulaC14H14N4O3S2
Molecular Weight350.43 g/mol
Exact Mass350.05
IUPAC Name12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one
SMILESO=C1c2ccncc2NC2CN(S(=O)(=O)c3ccsc3)CCN12
InChIInChI=1S/C14H14N4O3S2/c19-14-11-1-3-15-7-12(11)16-13-8-17(4-5-18(13)14)23(20,21)10-2-6-22-9-10/h1-3,6-7,9,13,16H,4-5,8H2
InChIKeyFZDTXXMBDAUXRY-UHFFFAOYSA-N
XLogP1.04
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-thiophen-3-ylsulfonylpiperidin-3-yl)pyrimidine
CID 45220193
(3R)-1-[(4-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 104940811
1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68531327
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylpyridine-4-carboxylic acid
CID 114271235
(3R)-1-pyridin-3-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119962668
[(3R,4R)-1-pyridin-3-ylsulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399729
1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-3-ylpiperidine
CID 71807083
1-isoquinolin-6-ylsulfonylpyrrolidin-3-amine;dihydrochloride
CID 66727171
5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]pyridine-2-carbonitrile
CID 115682004
7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 128998759
(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 166273591
3-[(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 166622070

Frequently Asked Questions

What is the IUPAC name of 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one?
The IUPAC name of 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one (CID 154704151) is 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one.
What is the SMILES notation for 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one?
The canonical SMILES for 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one is O=C1c2ccncc2NC2CN(S(=O)(=O)c3ccsc3)CCN12.
What is the InChIKey of 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one?
The InChIKey is FZDTXXMBDAUXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S2/c19-14-11-1-3-15-7-12(11)16-13-8-17(4-5-18(13)14)23(20,21)10-2-6-22-9-10/h1-3,6-7,9,13,16H,4-5,8H2.
What are the key properties of 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one?
12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one has a molecular weight of 350.43 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thiophen-3-ylsulfonyl-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 154704151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).