N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C17H9F2N3O2S — CID 2053945

IUPACN-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C17H9F2N3O2S/c18-9-4-5-12(11(19)7-9)20-15(23)13-8-10-16(25-13)21-14-3-1-2-6-22(14)17(10)24/h1-8H,(H,20,23)
InChIKeyFPGACESKSIPJRE-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.44
Rot. Bonds2

About N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2053945) has the molecular formula C17H9F2N3O2S and a molecular weight of 357.34 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2053945
Molecular FormulaC17H9F2N3O2S
Molecular Weight357.34 g/mol
Exact Mass357.04
IUPAC NameN-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C17H9F2N3O2S/c18-9-4-5-12(11(19)7-9)20-15(23)13-8-10-16(25-13)21-14-3-1-2-6-22(14)17(10)24/h1-8H,(H,20,23)
InChIKeyFPGACESKSIPJRE-UHFFFAOYSA-N
XLogP3.44
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2053945) is N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is O=C(Nc1ccc(F)cc1F)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is FPGACESKSIPJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2N3O2S/c18-9-4-5-12(11(19)7-9)20-15(23)13-8-10-16(25-13)21-14-3-1-2-6-22(14)17(10)24/h1-8H,(H,20,23).
What are the key properties of N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 357.34 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 2053945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).