5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

C21H23N3O4S — CID 176506156

IUPAC5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCOc1cccc(CC(=O)N2CCc3c(sc4c3C(=O)N(C)CC(=O)N4C)C2)c1
InChIInChI=1S/C21H23N3O4S/c1-22-12-18(26)23(2)21-19(20(22)27)15-7-8-24(11-16(15)29-21)17(25)10-13-5-4-6-14(9-13)28-3/h4-6,9H,7-8,10-12H2,1-3H3
InChIKeyNBBGPXPERYVXIA-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.93
Rot. Bonds3

About 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (PubChem CID 176506156) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
PubChem CID176506156
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCOc1cccc(CC(=O)N2CCc3c(sc4c3C(=O)N(C)CC(=O)N4C)C2)c1
InChIInChI=1S/C21H23N3O4S/c1-22-12-18(26)23(2)21-19(20(22)27)15-7-8-24(11-16(15)29-21)17(25)10-13-5-4-6-14(9-13)28-3/h4-6,9H,7-8,10-12H2,1-3H3
InChIKeyNBBGPXPERYVXIA-UHFFFAOYSA-N
XLogP1.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione with MolForge

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Related Compounds

10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176507010
4-[2-(3-methoxyphenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708431
1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 112533978
2-(3-methoxyphenyl)-1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone
CID 112535627
2-(3-methoxyphenyl)-1-[4-(methylamino)-2-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 92624926
2-(3-methoxyphenyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38167963
1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 112536196
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
8-[2-(3-methoxyphenyl)acetyl]-1-methyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131662405
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 32531628

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The IUPAC name of 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (CID 176506156) is 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The canonical SMILES for 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is COc1cccc(CC(=O)N2CCc3c(sc4c3C(=O)N(C)CC(=O)N4C)C2)c1.
What is the InChIKey of 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The InChIKey is NBBGPXPERYVXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-22-12-18(26)23(2)21-19(20(22)27)15-7-8-24(11-16(15)29-21)17(25)10-13-5-4-6-14(9-13)28-3/h4-6,9H,7-8,10-12H2,1-3H3.
What are the key properties of 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione has a molecular weight of 413.50 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is sourced from PubChem (CID 176506156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).