(5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C21H28N3OS+ — CID 7281946

IUPAC(5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)N3)C1
InChIInChI=1S/C21H27N3OS/c1-5-24-11-10-15-16(12-24)26-20-17(15)19(25)22-18(23-20)13-6-8-14(9-7-13)21(2,3)4/h6-9,18,23H,5,10-12H2,1-4H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyBFUQMMQBRKJPQA-GOSISDBHSA-O
MW370.54 g/mol
LogP2.86
Rot. Bonds2

About (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7281946) has the molecular formula C21H28N3OS+ and a molecular weight of 370.54 g/mol. Its IUPAC name is (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7281946
Molecular FormulaC21H28N3OS+
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC Name(5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)N3)C1
InChIInChI=1S/C21H27N3OS/c1-5-24-11-10-15-16(12-24)26-20-17(15)19(25)22-18(23-20)13-6-8-14(9-7-13)21(2,3)4/h6-9,18,23H,5,10-12H2,1-4H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyBFUQMMQBRKJPQA-GOSISDBHSA-O
XLogP2.86
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

(5S)-11-benzyl-5-(4-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7270793
(5R)-5-(4-hydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6936291
(5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7097894
(5R)-11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6984190
(5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7106607
(5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7270913
(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7106660
(2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276051
(2S,7S)-2-(4-fluorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7279774
[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
CID 41339328
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
CID 26876346
(5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280233

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7281946) is (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)N3)C1.
What is the InChIKey of (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is BFUQMMQBRKJPQA-GOSISDBHSA-O. The full InChI is InChI=1S/C21H27N3OS/c1-5-24-11-10-15-16(12-24)26-20-17(15)19(25)22-18(23-20)13-6-8-14(9-7-13)21(2,3)4/h6-9,18,23H,5,10-12H2,1-4H3,(H,22,25)/p+1/t18-/m1/s1.
What are the key properties of (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 370.54 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7281946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).