2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide

C30H25N3O5S2 — CID 16635886

IUPAC2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
SMILESCC1=CC(=CC=C1)NC(=O)CN2C3=C([C@@H](C4C(S3)C(=O)N(C4=O)C5=CC=CC=C5)C6=CC=C(C=C6)OC)SC2=O
InChIInChI=1S/C30H25N3O5S2/c1-17-7-6-8-19(15-17)31-22(34)16-32-29-26(40-30(32)37)23(18-11-13-21(38-2)14-12-18)24-25(39-29)28(36)33(27(24)35)20-9-4-3-5-10-20/h3-15,23-25H,16H2,1-2H3,(H,31,34)/t23-,24?,25?/m1/s1
InChIKeyXMENQOYCCCCIDG-CZUALIRWSA-N
MW571.70 g/mol
LogP4.50
Rot. Bonds6

About 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide

2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (PubChem CID 16635886) has the molecular formula C30H25N3O5S2 and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
PubChem CID16635886
Molecular FormulaC30H25N3O5S2
Molecular Weight571.70 g/mol
Exact Mass571.12
IUPAC Name2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
SMILESCC1=CC(=CC=C1)NC(=O)CN2C3=C([C@@H](C4C(S3)C(=O)N(C4=O)C5=CC=CC=C5)C6=CC=C(C=C6)OC)SC2=O
InChIInChI=1S/C30H25N3O5S2/c1-17-7-6-8-19(15-17)31-22(34)16-32-29-26(40-30(32)37)23(18-11-13-21(38-2)14-12-18)24-25(39-29)28(36)33(27(24)35)20-9-4-3-5-10-20/h3-15,23-25H,16H2,1-2H3,(H,31,34)/t23-,24?,25?/m1/s1
InChIKeyXMENQOYCCCCIDG-CZUALIRWSA-N
XLogP4.50
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity1070

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.50
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 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (CID 16635886) is 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is CC1=CC(=CC=C1)NC(=O)CN2C3=C([C@@H](C4C(S3)C(=O)N(C4=O)C5=CC=CC=C5)C6=CC=C(C=C6)OC)SC2=O.
What is the InChIKey of 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is XMENQOYCCCCIDG-CZUALIRWSA-N. The full InChI is InChI=1S/C30H25N3O5S2/c1-17-7-6-8-19(15-17)31-22(34)16-32-29-26(40-30(32)37)23(18-11-13-21(38-2)14-12-18)24-25(39-29)28(36)33(27(24)35)20-9-4-3-5-10-20/h3-15,23-25H,16H2,1-2H3,(H,31,34)/t23-,24?,25?/m1/s1.
What are the key properties of 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide?
2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 571.70 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 16635886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).