1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone

C20H17N3O2S — CID 20521593

IUPAC1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone
SMILESCCOc1c(C(C)=O)nnc2c1sc1nc(C)c(-c3ccccc3)cc12
InChIInChI=1S/C20H17N3O2S/c1-4-25-18-16(12(3)24)22-23-17-15-10-14(13-8-6-5-7-9-13)11(2)21-20(15)26-19(17)18/h5-10H,4H2,1-3H3
InChIKeyBNZQEWJMAMSJER-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.82
Rot. Bonds4

About 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone

1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone (PubChem CID 20521593) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone
PubChem CID20521593
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone
SMILESCCOc1c(C(C)=O)nnc2c1sc1nc(C)c(-c3ccccc3)cc12
InChIInChI=1S/C20H17N3O2S/c1-4-25-18-16(12(3)24)22-23-17-15-10-14(13-8-6-5-7-9-13)11(2)21-20(15)26-19(17)18/h5-10H,4H2,1-3H3
InChIKeyBNZQEWJMAMSJER-UHFFFAOYSA-N
XLogP4.82
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone with MolForge

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Related Compounds

11-benzyl-6-methyl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 11245567
(Z)-4-hydroxy-3-(5-phenyl-1,3-thiazol-2-yl)pent-3-en-2-one
CID 135531506
2-ethoxy-5-methyl-6-phenyl-1H-imidazo[4,5-b]pyridine
CID 142633677
2,3,6-trimethyl-5-phenylpyridine
CID 102473268
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 1-ethyl-7-methyl-4-oxo-6-phenyl-1,8-naphthyridine-3-carboxylate
CID 15414746
N-(4-ethoxyphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide
CID 50807196
1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone
CID 58810664
2-ethoxy-1,3-diphenylbenzene;zinc
CID 175181234
ethyl 4-(5-methylthiophen-2-yl)-5-phenylpyridine-2-carboxylate
CID 134940968
1-[6-(3-ethoxyphenyl)-2-methyl-3-pyridinyl]ethanone
CID 82453012
ethyl 5-phenyl-3-phenylmethoxyquinoline-2-carboxylate
CID 167491875

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone?
The IUPAC name of 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone (CID 20521593) is 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone.
What is the SMILES notation for 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone?
The canonical SMILES for 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone is CCOc1c(C(C)=O)nnc2c1sc1nc(C)c(-c3ccccc3)cc12.
What is the InChIKey of 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone?
The InChIKey is BNZQEWJMAMSJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-4-25-18-16(12(3)24)22-23-17-15-10-14(13-8-6-5-7-9-13)11(2)21-20(15)26-19(17)18/h5-10H,4H2,1-3H3.
What are the key properties of 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone?
1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone has a molecular weight of 363.44 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-11-methyl-12-phenyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethanone is sourced from PubChem (CID 20521593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).