13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C19H15F2N3OS — CID 89278368

IUPAC13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESNc1ccc2c(c1)-c1sc(C(=O)Nc3c(F)cccc3F)nc1CCC2
InChIInChI=1S/C19H15F2N3OS/c20-13-4-2-5-14(21)16(13)24-18(25)19-23-15-6-1-3-10-7-8-11(22)9-12(10)17(15)26-19/h2,4-5,7-9H,1,3,6,22H2,(H,24,25)
InChIKeySRAVFGMBXWUJMP-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.41
Rot. Bonds2

About 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 89278368) has the molecular formula C19H15F2N3OS and a molecular weight of 371.41 g/mol. Its IUPAC name is 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

Compound Name13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
PubChem CID89278368
Molecular FormulaC19H15F2N3OS
Molecular Weight371.41 g/mol
Exact Mass371.09
IUPAC Name13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESNc1ccc2c(c1)-c1sc(C(=O)Nc3c(F)cccc3F)nc1CCC2
InChIInChI=1S/C19H15F2N3OS/c20-13-4-2-5-14(21)16(13)24-18(25)19-23-15-6-1-3-10-7-8-11(22)9-12(10)17(15)26-19/h2,4-5,7-9H,1,3,6,22H2,(H,24,25)
InChIKeySRAVFGMBXWUJMP-UHFFFAOYSA-N
XLogP4.41
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The IUPAC name of 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 89278368) is 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.
What is the SMILES notation for 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The canonical SMILES for 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is Nc1ccc2c(c1)-c1sc(C(=O)Nc3c(F)cccc3F)nc1CCC2.
What is the InChIKey of 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The InChIKey is SRAVFGMBXWUJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3OS/c20-13-4-2-5-14(21)16(13)24-18(25)19-23-15-6-1-3-10-7-8-11(22)9-12(10)17(15)26-19/h2,4-5,7-9H,1,3,6,22H2,(H,24,25).
What are the key properties of 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 89278368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).