N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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

C26H17FN4O6S3 — CID 18862554

IUPACN-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1S2)Nc1ccc(F)cc1
InChIInChI=1S/C26H17FN4O6S3/c27-13-3-5-14(6-4-13)28-18(32)12-29-25-22(40-26(29)35)19(17-2-1-11-38-17)20-21(39-25)24(34)30(23(20)33)15-7-9-16(10-8-15)31(36)37/h1-11,19-21H,12H2,(H,28,32)/t19-,20+,21-/m0/s1
InChIKeyJUBNPDBGXPERJK-HBMCJLEFSA-N
MW596.64 g/mol
LogP4.45
Rot. Bonds6

About N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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

N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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 (PubChem CID 18862554) has the molecular formula C26H17FN4O6S3 and a molecular weight of 596.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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
PubChem CID18862554
Molecular FormulaC26H17FN4O6S3
Molecular Weight596.64 g/mol
Exact Mass596.03
IUPAC NameN-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1S2)Nc1ccc(F)cc1
InChIInChI=1S/C26H17FN4O6S3/c27-13-3-5-14(6-4-13)28-18(32)12-29-25-22(40-26(29)35)19(17-2-1-11-38-17)20-21(39-25)24(34)30(23(20)33)15-7-9-16(10-8-15)31(36)37/h1-11,19-21H,12H2,(H,28,32)/t19-,20+,21-/m0/s1
InChIKeyJUBNPDBGXPERJK-HBMCJLEFSA-N
XLogP4.45
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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 with MolForge

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Related Compounds

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-[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-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
2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 19248294
2-[(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 19248459
N-(3,4-dichlorophenyl)-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]acetamide
CID 19249900
N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-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 16558261
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
2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 43846272
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)-ene-11-carboxamide
CID 21227036
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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?
The IUPAC name of N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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 18862554) is N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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?
The canonical SMILES for N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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 is O=C(Cn1c2c(sc1=O)[C@@H](c1cccs1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1S2)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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?
The InChIKey is JUBNPDBGXPERJK-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H17FN4O6S3/c27-13-3-5-14(6-4-13)28-18(32)12-29-25-22(40-26(29)35)19(17-2-1-11-38-17)20-21(39-25)24(34)30(23(20)33)15-7-9-16(10-8-15)31(36)37/h1-11,19-21H,12H2,(H,28,32)/t19-,20+,21-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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?
N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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 has a molecular weight of 596.64 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(1S,8R,9S)-11-(4-nitrophenyl)-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 is sourced from PubChem (CID 18862554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).