N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide

C15H8FN3O2S3 — CID 3511749

IUPACN-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIInChI=1S/C15H8FN3O2S3/c16-7-1-3-8(4-2-7)17-14(21)11-12-18-13(20)10-9(5-6-23-10)19(12)15(22)24-11/h1-6H,(H,17,21)(H,18,20)
InChIKeyMOUADVRPHRKTIP-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.02
Rot. Bonds2

About N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide

N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide (PubChem CID 3511749) has the molecular formula C15H8FN3O2S3 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide
PubChem CID3511749
Molecular FormulaC15H8FN3O2S3
Molecular Weight377.45 g/mol
Exact Mass376.98
IUPAC NameN-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIInChI=1S/C15H8FN3O2S3/c16-7-1-3-8(4-2-7)17-14(21)11-12-18-13(20)10-9(5-6-23-10)19(12)15(22)24-11/h1-6H,(H,17,21)(H,18,20)
InChIKeyMOUADVRPHRKTIP-UHFFFAOYSA-N
XLogP4.02
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide (CID 3511749) is N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide is O=C(Nc1ccc(F)cc1)c1sc(=S)n2c1[nH]c(=O)c1sccc12.
What is the InChIKey of N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide?
The InChIKey is MOUADVRPHRKTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8FN3O2S3/c16-7-1-3-8(4-2-7)17-14(21)11-12-18-13(20)10-9(5-6-23-10)19(12)15(22)24-11/h1-6H,(H,17,21)(H,18,20).
What are the key properties of N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide?
N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide is sourced from PubChem (CID 3511749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).