5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C17H18N4O3S — CID 166306296

IUPAC5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCCC2C(=O)N1CN2CCCC2=NS1(=O)=O
InChIInChI=1S/C17H18N4O3S/c18-10-12-6-7-14-13(9-12)3-1-4-15(14)17(22)21-11-20-8-2-5-16(20)19-25(21,23)24/h6-7,9,15H,1-5,8,11H2
InChIKeyWCNPVYSBFPXDII-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.52
Rot. Bonds1

About 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 166306296) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID166306296
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCCC2C(=O)N1CN2CCCC2=NS1(=O)=O
InChIInChI=1S/C17H18N4O3S/c18-10-12-6-7-14-13(9-12)3-1-4-15(14)17(22)21-11-20-8-2-5-16(20)19-25(21,23)24/h6-7,9,15H,1-5,8,11H2
InChIKeyWCNPVYSBFPXDII-UHFFFAOYSA-N
XLogP1.52
TPSA93.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 166306296) is 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is N#Cc1ccc2c(c1)CCCC2C(=O)N1CN2CCCC2=NS1(=O)=O.
What is the InChIKey of 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is WCNPVYSBFPXDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c18-10-12-6-7-14-13(9-12)3-1-4-15(14)17(22)21-11-20-8-2-5-16(20)19-25(21,23)24/h6-7,9,15H,1-5,8,11H2.
What are the key properties of 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 358.42 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dioxo-4,6,7,8-tetrahydropyrrolo[2,1-c][1,2,4,6]thiatriazine-3-carbonyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 166306296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).