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

C16H10FN3O2S3 — CID 3655728

IUPACN-(3-fluoro-4-methylphenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide
SMILESCc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2sccc23)cc1F
InChIInChI=1S/C16H10FN3O2S3/c1-7-2-3-8(6-9(7)17)18-15(22)12-13-19-14(21)11-10(4-5-24-11)20(13)16(23)25-12/h2-6H,1H3,(H,18,22)(H,19,21)
InChIKeyXQDHJWJCFARWDE-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.33
Rot. Bonds2

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

N-(3-fluoro-4-methylphenyl)-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 3655728) has the molecular formula C16H10FN3O2S3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide
PubChem CID3655728
Molecular FormulaC16H10FN3O2S3
Molecular Weight391.47 g/mol
Exact Mass390.99
IUPAC NameN-(3-fluoro-4-methylphenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide
SMILESCc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2sccc23)cc1F
InChIInChI=1S/C16H10FN3O2S3/c1-7-2-3-8(6-9(7)17)18-15(22)12-13-19-14(21)11-10(4-5-24-11)20(13)16(23)25-12/h2-6H,1H3,(H,18,22)(H,19,21)
InChIKeyXQDHJWJCFARWDE-UHFFFAOYSA-N
XLogP4.33
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide (CID 3655728) is N-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide is Cc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2sccc23)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-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 XQDHJWJCFARWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2S3/c1-7-2-3-8(6-9(7)17)18-15(22)12-13-19-14(21)11-10(4-5-24-11)20(13)16(23)25-12/h2-6H,1H3,(H,18,22)(H,19,21).
What are the key properties of N-(3-fluoro-4-methylphenyl)-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide?
N-(3-fluoro-4-methylphenyl)-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 391.47 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-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 3655728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).