8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

C15H10FN3O3S3 — CID 18865997

IUPAC8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
SMILESNC(=O)N1C(=O)C2Sc3[nH]c(=S)sc3C(c3ccc(F)cc3)C2C1=O
InChIInChI=1S/C15H10FN3O3S3/c16-6-3-1-5(2-4-6)7-8-10(13(21)19(12(8)20)14(17)22)24-11-9(7)25-15(23)18-11/h1-4,7-8,10H,(H2,17,22)(H,18,23)
InChIKeyHEXYPHKOUQIXIC-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.61
Rot. Bonds1

About 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 18865997) has the molecular formula C15H10FN3O3S3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

Compound Name8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
PubChem CID18865997
Molecular FormulaC15H10FN3O3S3
Molecular Weight395.46 g/mol
Exact Mass394.99
IUPAC Name8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
SMILESNC(=O)N1C(=O)C2Sc3[nH]c(=S)sc3C(c3ccc(F)cc3)C2C1=O
InChIInChI=1S/C15H10FN3O3S3/c16-6-3-1-5(2-4-6)7-8-10(13(21)19(12(8)20)14(17)22)24-11-9(7)25-15(23)18-11/h1-4,7-8,10H,(H2,17,22)(H,18,23)
InChIKeyHEXYPHKOUQIXIC-UHFFFAOYSA-N
XLogP2.61
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?
The IUPAC name of 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 18865997) is 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.
What is the SMILES notation for 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?
The canonical SMILES for 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is NC(=O)N1C(=O)C2Sc3[nH]c(=S)sc3C(c3ccc(F)cc3)C2C1=O.
What is the InChIKey of 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?
The InChIKey is HEXYPHKOUQIXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3S3/c16-6-3-1-5(2-4-6)7-8-10(13(21)19(12(8)20)14(17)22)24-11-9(7)25-15(23)18-11/h1-4,7-8,10H,(H2,17,22)(H,18,23).
What are the key properties of 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?
8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-10,12-dioxo-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 18865997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).