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

C18H11N3O5S3 — CID 19251463

IUPAC(1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1[C@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O5S3/c22-16-12-11(10-2-1-7-27-10)13-15(19-18(24)29-13)28-14(12)17(23)20(16)8-3-5-9(6-4-8)21(25)26/h1-7,11-12,14H,(H,19,24)/t11-,12-,14+/m0/s1
InChIKeyZGQLHQJEHRGHIE-SGMGOOAPSA-N
MW445.50 g/mol
LogP3.20
Rot. Bonds3

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

(1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251463) has the molecular formula C18H11N3O5S3 and a molecular weight of 445.50 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID19251463
Molecular FormulaC18H11N3O5S3
Molecular Weight445.50 g/mol
Exact Mass444.99
IUPAC Name(1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1[C@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O5S3/c22-16-12-11(10-2-1-7-27-10)13-15(19-18(24)29-13)28-14(12)17(23)20(16)8-3-5-9(6-4-8)21(25)26/h1-7,11-12,14H,(H,19,24)/t11-,12-,14+/m0/s1
InChIKeyZGQLHQJEHRGHIE-SGMGOOAPSA-N
XLogP3.20
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,8R,9R)-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251646
11-(4-nitrophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850019
(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251462
8-(4-chlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850027
(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78579284
(1R,8R,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 98350349
(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51525205
(1R,8R,9R)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251489
(1S,8S,9R)-11-(4-bromophenyl)-8-(2-hydroxy-5-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92853673
(1R,8R,9R)-8-[4-[(4-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251490
8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850051
ethyl 2-[(8S)-11-(4-nitrophenyl)-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]acetate
CID 16963698

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251463) is (1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-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 (1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1[C@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is ZGQLHQJEHRGHIE-SGMGOOAPSA-N. The full InChI is InChI=1S/C18H11N3O5S3/c22-16-12-11(10-2-1-7-27-10)13-15(19-18(24)29-13)28-14(12)17(23)20(16)8-3-5-9(6-4-8)21(25)26/h1-7,11-12,14H,(H,19,24)/t11-,12-,14+/m0/s1.
What are the key properties of (1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-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 445.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-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 19251463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).