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

C31H21F6N3O5S2 — CID 16636134

IUPAC2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1[C@H]1c2sc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21
InChIInChI=1S/C31H21F6N3O5S2/c1-45-20-13-7-2-8-15(20)22-23-24(27(43)40(26(23)42)19-12-6-4-10-17(19)31(35,36)37)46-28-25(22)47-29(44)39(28)14-21(41)38-18-11-5-3-9-16(18)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,38,41)/t22-,23?,24?/m1/s1
InChIKeyOXVMEYMFIUBEPZ-ZKMFCFPVSA-N
MW693.65 g/mol
LogP6.39
Rot. Bonds6

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

2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 16636134) has the molecular formula C31H21F6N3O5S2 and a molecular weight of 693.65 g/mol. Its IUPAC name is 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID16636134
Molecular FormulaC31H21F6N3O5S2
Molecular Weight693.65 g/mol
Exact Mass693.08
IUPAC Name2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1[C@H]1c2sc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21
InChIInChI=1S/C31H21F6N3O5S2/c1-45-20-13-7-2-8-15(20)22-23-24(27(43)40(26(23)42)19-12-6-4-10-17(19)31(35,36)37)46-28-25(22)47-29(44)39(28)14-21(41)38-18-11-5-3-9-16(18)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,38,41)/t22-,23?,24?/m1/s1
InChIKeyOXVMEYMFIUBEPZ-ZKMFCFPVSA-N
XLogP6.39
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 56.39
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 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 16636014
N-(4-methoxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43848557
2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43848563
2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19249519
N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43848562
ethyl 4-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248178
ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847382
2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19249527
N-[2-(trifluoromethyl)phenyl]-2-[(8S)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636131
2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 16636201
2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 43848887
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249384

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 16636134) is 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccccc1[C@H]1c2sc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21.
What is the InChIKey of 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OXVMEYMFIUBEPZ-ZKMFCFPVSA-N. The full InChI is InChI=1S/C31H21F6N3O5S2/c1-45-20-13-7-2-8-15(20)22-23-24(27(43)40(26(23)42)19-12-6-4-10-17(19)31(35,36)37)46-28-25(22)47-29(44)39(28)14-21(41)38-18-11-5-3-9-16(18)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,38,41)/t22-,23?,24?/m1/s1.
What are the key properties of 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 693.65 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16636134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).