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

C20H15N3O4S2 — CID 19251583

IUPAC(1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](c4cccnc4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
InChIInChI=1S/C20H15N3O4S2/c1-27-12-6-4-11(5-7-12)23-18(24)14-13(10-3-2-8-21-9-10)15-17(22-20(26)29-15)28-16(14)19(23)25/h2-9,13-14,16H,1H3,(H,22,26)/t13-,14-,16+/m0/s1
InChIKeyNNBDHOZMPYIEQF-OFQRWUPVSA-N
MW425.49 g/mol
LogP2.64
Rot. Bonds3

About (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-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-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251583) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-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(1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID19251583
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC Name(1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](c4cccnc4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
InChIInChI=1S/C20H15N3O4S2/c1-27-12-6-4-11(5-7-12)23-18(24)14-13(10-3-2-8-21-9-10)15-17(22-20(26)29-15)28-16(14)19(23)25/h2-9,13-14,16H,1H3,(H,22,26)/t13-,14-,16+/m0/s1
InChIKeyNNBDHOZMPYIEQF-OFQRWUPVSA-N
XLogP2.64
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.64
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 (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-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

11-(4-fluorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850327
(8S)-11-(4-methoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581252
(1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251337
11-(4-methoxyphenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850154
8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 3639154
(1S,8R,9S)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92540129
8-(furan-2-yl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850176
(1R,8R,9R)-11-(4-methoxyphenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251597
(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251637
(8S)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581915
(1S,8S,9S)-8-(4-methoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 1308429
(1R,8S,9R)-8-(4-methoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 27870591

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-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 (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251583) is (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-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 (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-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 (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc(N2C(=O)[C@H]3[C@H](c4cccnc4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.
What is the InChIKey of (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is NNBDHOZMPYIEQF-OFQRWUPVSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c1-27-12-6-4-11(5-7-12)23-18(24)14-13(10-3-2-8-21-9-10)15-17(22-20(26)29-15)28-16(14)19(23)25/h2-9,13-14,16H,1H3,(H,22,26)/t13-,14-,16+/m0/s1.
What are the key properties of (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-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-methoxyphenyl)-8-pyridin-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 425.49 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-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 19251583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).