5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C19H17N3O2S — CID 10383314

IUPAC5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCCCCn1c(=O)[nH]c2c(sc3nc(-c4ccccc4)ccc32)c1=O
InChIInChI=1S/C19H17N3O2S/c1-2-3-11-22-18(23)16-15(21-19(22)24)13-9-10-14(20-17(13)25-16)12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H,21,24)
InChIKeyFOOZAAVSDHKVSE-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.77
Rot. Bonds4

About 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 10383314) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID10383314
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCCCCn1c(=O)[nH]c2c(sc3nc(-c4ccccc4)ccc32)c1=O
InChIInChI=1S/C19H17N3O2S/c1-2-3-11-22-18(23)16-15(21-19(22)24)13-9-10-14(20-17(13)25-16)12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H,21,24)
InChIKeyFOOZAAVSDHKVSE-UHFFFAOYSA-N
XLogP3.77
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 11230382
1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
CID 11781054
5-(2-chloroethyl)-4-methyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 10043798
6-butyl-5-methyl-7-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 21496072
5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 21308869
6-(1-benzylpyrazol-4-yl)-3-butyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58283996
2-amino-3-butylquinazolin-4-one
CID 71653207
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
N-(2,6-dimethylphenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833347
5-phenyl-3-propyl-7-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 139231983
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593
3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
CID 2824779

Frequently Asked Questions

What is the IUPAC name of 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 10383314) is 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is CCCCn1c(=O)[nH]c2c(sc3nc(-c4ccccc4)ccc32)c1=O.
What is the InChIKey of 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is FOOZAAVSDHKVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-2-3-11-22-18(23)16-15(21-19(22)24)13-9-10-14(20-17(13)25-16)12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H,21,24).
What are the key properties of 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 351.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 10383314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).