5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C19H16N4O3S2 — CID 53183896

IUPAC5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C19H16N4O3S2/c24-19-14-8-9-22(28(25,26)18-7-4-10-27-18)12-16(14)20-17-11-15(21-23(17)19)13-5-2-1-3-6-13/h1-7,10-11,21H,8-9,12H2
InChIKeyYJMROQSLZGNRHT-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.50
Rot. Bonds3

About 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183896) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183896
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C19H16N4O3S2/c24-19-14-8-9-22(28(25,26)18-7-4-10-27-18)12-16(14)20-17-11-15(21-23(17)19)13-5-2-1-3-6-13/h1-7,10-11,21H,8-9,12H2
InChIKeyYJMROQSLZGNRHT-UHFFFAOYSA-N
XLogP2.50
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183896) is 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CN(S(=O)(=O)c1cccs1)CC2.
What is the InChIKey of 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is YJMROQSLZGNRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c24-19-14-8-9-22(28(25,26)18-7-4-10-27-18)12-16(14)20-17-11-15(21-23(17)19)13-5-2-1-3-6-13/h1-7,10-11,21H,8-9,12H2.
What are the key properties of 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 412.50 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-thiophen-2-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).