1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one

C28H30N4OS — CID 58256697

IUPAC1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
SMILESCCCc1ccc(-c2nn(-c3ccccc3CC)c3c2CCCc2nc(CC(C)=O)sc2-3)cn1
InChIInChI=1S/C28H30N4OS/c1-4-9-21-15-14-20(17-29-21)26-22-11-8-12-23-28(34-25(30-23)16-18(3)33)27(22)32(31-26)24-13-7-6-10-19(24)5-2/h6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1-3H3
InChIKeyGLXBZIUJYGAWSR-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.19
Rot. Bonds7

About 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one

1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one (PubChem CID 58256697) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
PubChem CID58256697
Molecular FormulaC28H30N4OS
Molecular Weight470.64 g/mol
Exact Mass470.21
IUPAC Name1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
SMILESCCCc1ccc(-c2nn(-c3ccccc3CC)c3c2CCCc2nc(CC(C)=O)sc2-3)cn1
InChIInChI=1S/C28H30N4OS/c1-4-9-21-15-14-20(17-29-21)26-22-11-8-12-23-28(34-25(30-23)16-18(3)33)27(22)32(31-26)24-13-7-6-10-19(24)5-2/h6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1-3H3
InChIKeyGLXBZIUJYGAWSR-UHFFFAOYSA-N
XLogP6.19
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one with MolForge

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Related Compounds

15-(1-Methylpyrazol-3-yl)-13-(4-methyl-1,3-thiazol-2-yl)-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290875
3-methyl-4-({3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)pyridine
CID 29258917
2,5-dimethyl-3-(3-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
CID 31054404
N-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
CID 49764641
4-(2,4-difluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(4H-pyrazol-3-yl)-1,3-thiazole
CID 58095147
4-(2,3-difluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(4H-pyrazol-3-yl)-1,3-thiazole
CID 58095192
2-(2,6-Difluorophenyl)-1-[13-(3-methylpyrazol-1-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164590
2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
CID 58256584
1-[3-(2-Fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
CID 58256625
S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate
CID 58256628
2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
CID 58256658
N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
CID 58256664

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The IUPAC name of 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one (CID 58256697) is 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one.
What is the SMILES notation for 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The canonical SMILES for 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one is CCCc1ccc(-c2nn(-c3ccccc3CC)c3c2CCCc2nc(CC(C)=O)sc2-3)cn1.
What is the InChIKey of 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The InChIKey is GLXBZIUJYGAWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c1-4-9-21-15-14-20(17-29-21)26-22-11-8-12-23-28(34-25(30-23)16-18(3)33)27(22)32(31-26)24-13-7-6-10-19(24)5-2/h6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1-3H3.
What are the key properties of 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one has a molecular weight of 470.64 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one is sourced from PubChem (CID 58256697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).