(1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C24H19N3O3S2 — CID 51566042

IUPAC(1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCn1cc([C@@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@@H]3C(=O)NC(=O)[C@H]23)c2ccccc21
InChIInChI=1S/C24H19N3O3S2/c1-26-12-15(14-9-5-6-10-16(14)26)17-18-19(22(29)25-21(18)28)31-23-20(17)32-24(30)27(23)11-13-7-3-2-4-8-13/h2-10,12,17-19H,11H2,1H3,(H,25,28,29)/t17-,18+,19-/m0/s1
InChIKeyOJMSHOCEXTXPRC-OTWHNJEPSA-N
MW461.57 g/mol
LogP3.33
Rot. Bonds3

About (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 51566042) has the molecular formula C24H19N3O3S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID51566042
Molecular FormulaC24H19N3O3S2
Molecular Weight461.57 g/mol
Exact Mass461.09
IUPAC Name(1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCn1cc([C@@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@@H]3C(=O)NC(=O)[C@H]23)c2ccccc21
InChIInChI=1S/C24H19N3O3S2/c1-26-12-15(14-9-5-6-10-16(14)26)17-18-19(22(29)25-21(18)28)31-23-20(17)32-24(30)27(23)11-13-7-3-2-4-8-13/h2-10,12,17-19H,11H2,1H3,(H,25,28,29)/t17-,18+,19-/m0/s1
InChIKeyOJMSHOCEXTXPRC-OTWHNJEPSA-N
XLogP3.33
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione with MolForge

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Related Compounds

(1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
CID 92905198
3-(indigol-1-yl)-4-(1-methylindol-3-yl)pyrrolidine-2,5-dione
CID 140506377
2-[(8R)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43846594
ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 18862928
N-[3-(trifluoromethyl)phenyl]-2-[(8R)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846638
N-(4-chlorophenyl)-2-[(1S,8R,9S)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862890
N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 21227124
(1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124711825
N-(4-chlorophenyl)-2-[8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 21227125
(6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 135737693
(1R,2S,9R,10S,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98170756
(6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
CID 135589728

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 51566042) is (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.
What is the SMILES notation for (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cn1cc([C@@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@@H]3C(=O)NC(=O)[C@H]23)c2ccccc21.
What is the InChIKey of (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is OJMSHOCEXTXPRC-OTWHNJEPSA-N. The full InChI is InChI=1S/C24H19N3O3S2/c1-26-12-15(14-9-5-6-10-16(14)26)17-18-19(22(29)25-21(18)28)31-23-20(17)32-24(30)27(23)11-13-7-3-2-4-8-13/h2-10,12,17-19H,11H2,1H3,(H,25,28,29)/t17-,18+,19-/m0/s1.
What are the key properties of (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 461.57 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 51566042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).