(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

C23H24N3O2S+ — CID 7270793

IUPAC(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
SMILESCOc1ccc([C@H]2NC(=O)c3c(sc4c3CC[NH+](Cc3ccccc3)C4)N2)cc1
InChIInChI=1S/C23H23N3O2S/c1-28-17-9-7-16(8-10-17)21-24-22(27)20-18-11-12-26(13-15-5-3-2-4-6-15)14-19(18)29-23(20)25-21/h2-10,21,25H,11-14H2,1H3,(H,24,27)/p+1/t21-/m0/s1
InChIKeyZPRCMHXDKXIWFB-NRFANRHFSA-O
MW406.53 g/mol
LogP2.75
Rot. Bonds4

About (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

(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 (PubChem CID 7270793) has the molecular formula C23H24N3O2S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7270793
Molecular FormulaC23H24N3O2S+
Molecular Weight406.53 g/mol
Exact Mass406.16
IUPAC Name(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
SMILESCOc1ccc([C@H]2NC(=O)c3c(sc4c3CC[NH+](Cc3ccccc3)C4)N2)cc1
InChIInChI=1S/C23H23N3O2S/c1-28-17-9-7-16(8-10-17)21-24-22(27)20-18-11-12-26(13-15-5-3-2-4-6-15)14-19(18)29-23(20)25-21/h2-10,21,25H,11-14H2,1H3,(H,24,27)/p+1/t21-/m0/s1
InChIKeyZPRCMHXDKXIWFB-NRFANRHFSA-O
XLogP2.75
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7282301
(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
11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3479417
(5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7270785
(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
(5R)-5-(3-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6955825
(5S)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931607
(5R)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931606
(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275787
(2R,7R)-2-(4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276273
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2NC(=O)c3c(sc4c3CC[NH+](Cc3ccccc3)C4)N2)cc1.
What is the InChIKey of (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?
The InChIKey is ZPRCMHXDKXIWFB-NRFANRHFSA-O. The full InChI is InChI=1S/C23H23N3O2S/c1-28-17-9-7-16(8-10-17)21-24-22(27)20-18-11-12-26(13-15-5-3-2-4-6-15)14-19(18)29-23(20)25-21/h2-10,21,25H,11-14H2,1H3,(H,24,27)/p+1/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7270793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).