2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide

C27H20FN3O4S3 — CID 19249840

IUPAC2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2
InChIInChI=1S/C27H20FN3O4S3/c1-14-5-2-3-6-17(14)29-19(32)13-30-26-23(38-27(30)35)20(18-7-4-12-36-18)21-22(37-26)25(34)31(24(21)33)16-10-8-15(28)9-11-16/h2-12,20-22H,13H2,1H3,(H,29,32)/t20-,21-,22+/m0/s1
InChIKeyGHUHCECKMCNQPV-FDFHNCONSA-N
MW565.67 g/mol
LogP4.85
Rot. Bonds5

About 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide

2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide (PubChem CID 19249840) has the molecular formula C27H20FN3O4S3 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide
PubChem CID19249840
Molecular FormulaC27H20FN3O4S3
Molecular Weight565.67 g/mol
Exact Mass565.06
IUPAC Name2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2
InChIInChI=1S/C27H20FN3O4S3/c1-14-5-2-3-6-17(14)29-19(32)13-30-26-23(38-27(30)35)20(18-7-4-12-36-18)21-22(37-26)25(34)31(24(21)33)16-10-8-15(28)9-11-16/h2-12,20-22H,13H2,1H3,(H,29,32)/t20-,21-,22+/m0/s1
InChIKeyGHUHCECKMCNQPV-FDFHNCONSA-N
XLogP4.85
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.85
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-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-naphthalen-1-ylacetamide
CID 19249870
2-[11-(4-fluorophenyl)-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]-N-phenylacetamide
CID 43848689
N-(4-fluorophenyl)-2-[(8S)-11-(4-fluorophenyl)-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]acetamide
CID 16636296
2-[(1R,8R,9R)-11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 19247949
2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 43847233
2-[(8S)-8-(4-bromophenyl)-11-(4-fluorophenyl)-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 16636448
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-[11-(4-fluorophenyl)-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]acetamide
CID 43848704
N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249255
2-[(1S,8R,9S)-11-(4-methylphenyl)-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]-N-phenylacetamide
CID 18862038
2-[(8S)-8-[4-(dimethylamino)phenyl]-11-(4-fluorophenyl)-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 16636452
ethyl 4-[(1S,8R,9S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862434

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide (CID 19249840) is 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1S2.
What is the InChIKey of 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide?
The InChIKey is GHUHCECKMCNQPV-FDFHNCONSA-N. The full InChI is InChI=1S/C27H20FN3O4S3/c1-14-5-2-3-6-17(14)29-19(32)13-30-26-23(38-27(30)35)20(18-7-4-12-36-18)21-22(37-26)25(34)31(24(21)33)16-10-8-15(28)9-11-16/h2-12,20-22H,13H2,1H3,(H,29,32)/t20-,21-,22+/m0/s1.
What are the key properties of 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide?
2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide has a molecular weight of 565.67 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8R,9R)-11-(4-fluorophenyl)-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]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19249840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).