3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene

C22H21N3S — CID 53472904

IUPAC3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene
SMILESCc1nn(-c2ccccc2)c2nc(-c3cccs3)c3c(c12)CCCCC3
InChIInChI=1S/C22H21N3S/c1-15-20-17-11-6-3-7-12-18(17)21(19-13-8-14-26-19)23-22(20)25(24-15)16-9-4-2-5-10-16/h2,4-5,8-10,13-14H,3,6-7,11-12H2,1H3
InChIKeyKCKXUYUKHUJKQZ-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.73
Rot. Bonds2

About 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene

3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene (PubChem CID 53472904) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene.

Molecular Properties

Compound Name3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene
PubChem CID53472904
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene
SMILESCc1nn(-c2ccccc2)c2nc(-c3cccs3)c3c(c12)CCCCC3
InChIInChI=1S/C22H21N3S/c1-15-20-17-11-6-3-7-12-18(17)21(19-13-8-14-26-19)23-22(20)25(24-15)16-9-4-2-5-10-16/h2,4-5,8-10,13-14H,3,6-7,11-12H2,1H3
InChIKeyKCKXUYUKHUJKQZ-UHFFFAOYSA-N
XLogP5.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-methyl-5-pentyl-3-phenyl-6,7,8,9-tetrahydropyrazolo[5,4-c]isoquinoline
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1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
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6,10-dimethyl-4,12-diphenyl-8-pyridin-2-yl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene?
The IUPAC name of 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene (CID 53472904) is 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene.
What is the SMILES notation for 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene?
The canonical SMILES for 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene is Cc1nn(-c2ccccc2)c2nc(-c3cccs3)c3c(c12)CCCCC3.
What is the InChIKey of 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene?
The InChIKey is KCKXUYUKHUJKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-15-20-17-11-6-3-7-12-18(17)21(19-13-8-14-26-19)23-22(20)25(24-15)16-9-4-2-5-10-16/h2,4-5,8-10,13-14H,3,6-7,11-12H2,1H3.
What are the key properties of 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene?
3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene has a molecular weight of 359.50 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene is sourced from PubChem (CID 53472904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).