(8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C30H31N3O6S2 — CID 78580391

IUPAC(8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C30H31N3O6S2/c1-3-38-21-15-18(9-12-20(21)39-16-22(34)32-13-5-4-6-14-32)23-24-26(40-27-25(23)41-30(37)31-27)29(36)33(28(24)35)19-10-7-17(2)8-11-19/h7-12,15,23-24,26H,3-6,13-14,16H2,1-2H3,(H,31,37)/t23-,24?,26?/m1/s1
InChIKeyWSYKFHKIIMNJBJ-LPXOAACNSA-N
MW593.73 g/mol
LogP4.33
Rot. Bonds7

About (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78580391) has the molecular formula C30H31N3O6S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID78580391
Molecular FormulaC30H31N3O6S2
Molecular Weight593.73 g/mol
Exact Mass593.17
IUPAC Name(8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C30H31N3O6S2/c1-3-38-21-15-18(9-12-20(21)39-16-22(34)32-13-5-4-6-14-32)23-24-26(40-27-25(23)41-30(37)31-27)29(36)33(28(24)35)19-10-7-17(2)8-11-19/h7-12,15,23-24,26H,3-6,13-14,16H2,1-2H3,(H,31,37)/t23-,24?,26?/m1/s1
InChIKeyWSYKFHKIIMNJBJ-LPXOAACNSA-N
XLogP4.33
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-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-bromophenyl)-8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43851937
8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852693
(1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19254120
2-[2-ethoxy-4-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide
CID 19253998
2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 43852076
2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 43851950
2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 78579826
(1R,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43850695
ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19254366
(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19252484
2-[2-ethoxy-4-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 78580096
2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 78581568

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78580391) is (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-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 (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is WSYKFHKIIMNJBJ-LPXOAACNSA-N. The full InChI is InChI=1S/C30H31N3O6S2/c1-3-38-21-15-18(9-12-20(21)39-16-22(34)32-13-5-4-6-14-32)23-24-26(40-27-25(23)41-30(37)31-27)29(36)33(28(24)35)19-10-7-17(2)8-11-19/h7-12,15,23-24,26H,3-6,13-14,16H2,1-2H3,(H,31,37)/t23-,24?,26?/m1/s1.
What are the key properties of (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 593.73 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78580391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).