N-[11-butyl-4-(furan-2-yl)-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

C20H19N7O2S — CID 45482085

IUPACN-[11-butyl-4-(furan-2-yl)-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
SMILESCCCCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H19N7O2S/c1-2-3-8-26-12-14-17(24-26)23-20(21-16(28)11-13-6-5-10-30-13)27-19(14)22-18(25-27)15-7-4-9-29-15/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,21,23,24,28)
InChIKeyRGMFJNIWCNZAIC-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.78
Rot. Bonds7

About N-[11-butyl-4-(furan-2-yl)-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-[11-butyl-4-(furan-2-yl)-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 45482085) has the molecular formula C20H19N7O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[11-butyl-4-(furan-2-yl)-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-[11-butyl-4-(furan-2-yl)-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 CID45482085
Molecular FormulaC20H19N7O2S
Molecular Weight421.49 g/mol
Exact Mass421.13
IUPAC NameN-[11-butyl-4-(furan-2-yl)-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
SMILESCCCCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H19N7O2S/c1-2-3-8-26-12-14-17(24-26)23-20(21-16(28)11-13-6-5-10-30-13)27-19(14)22-18(25-27)15-7-4-9-29-15/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,21,23,24,28)
InChIKeyRGMFJNIWCNZAIC-UHFFFAOYSA-N
XLogP3.78
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[11-butyl-4-(furan-2-yl)-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-[11-butyl-4-(furan-2-yl)-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-[11-butyl-4-(furan-2-yl)-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 45482085) is N-[11-butyl-4-(furan-2-yl)-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-[11-butyl-4-(furan-2-yl)-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-[11-butyl-4-(furan-2-yl)-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 CCCCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of N-[11-butyl-4-(furan-2-yl)-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 RGMFJNIWCNZAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S/c1-2-3-8-26-12-14-17(24-26)23-20(21-16(28)11-13-6-5-10-30-13)27-19(14)22-18(25-27)15-7-4-9-29-15/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,21,23,24,28).
What are the key properties of N-[11-butyl-4-(furan-2-yl)-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-[11-butyl-4-(furan-2-yl)-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 421.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-butyl-4-(furan-2-yl)-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 45482085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).