N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide

C24H19N7O2S — CID 45481755

IUPACN-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C24H19N7O2S/c32-20(14-17-8-5-13-34-17)25-24-27-21-18(15-30(28-21)11-10-16-6-2-1-3-7-16)23-26-22(29-31(23)24)19-9-4-12-33-19/h1-9,12-13,15H,10-11,14H2,(H,25,27,28,32)
InChIKeyAZLDXOUTWIDEOW-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.22
Rot. Bonds7

About N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide

N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide (PubChem CID 45481755) has the molecular formula C24H19N7O2S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide
PubChem CID45481755
Molecular FormulaC24H19N7O2S
Molecular Weight469.53 g/mol
Exact Mass469.13
IUPAC NameN-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C24H19N7O2S/c32-20(14-17-8-5-13-34-17)25-24-27-21-18(15-30(28-21)11-10-16-6-2-1-3-7-16)23-26-22(29-31(23)24)19-9-4-12-33-19/h1-9,12-13,15H,10-11,14H2,(H,25,27,28,32)
InChIKeyAZLDXOUTWIDEOW-UHFFFAOYSA-N
XLogP4.22
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide (CID 45481755) is N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide?
The InChIKey is AZLDXOUTWIDEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O2S/c32-20(14-17-8-5-13-34-17)25-24-27-21-18(15-30(28-21)11-10-16-6-2-1-3-7-16)23-26-22(29-31(23)24)19-9-4-12-33-19/h1-9,12-13,15H,10-11,14H2,(H,25,27,28,32).
What are the key properties of N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide?
N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide has a molecular weight of 469.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 45481755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).