4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

C20H19N7OS — CID 10884000

IUPAC4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1CCCc1ccccc1
InChIInChI=1S/C20H19N7OS/c1-29-19-15-17(24-26(19)11-5-9-13-7-3-2-4-8-13)23-20(21)27-18(15)22-16(25-27)14-10-6-12-28-14/h2-4,6-8,10,12H,5,9,11H2,1H3,(H2,21,23,24)
InChIKeyUKNAWBIMMPPIBW-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.67
Rot. Bonds6

About 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 10884000) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID10884000
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1CCCc1ccccc1
InChIInChI=1S/C20H19N7OS/c1-29-19-15-17(24-26(19)11-5-9-13-7-3-2-4-8-13)23-20(21)27-18(15)22-16(25-27)14-10-6-12-28-14/h2-4,6-8,10,12H,5,9,11H2,1H3,(H2,21,23,24)
InChIKeyUKNAWBIMMPPIBW-UHFFFAOYSA-N
XLogP3.67
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The IUPAC name of 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 10884000) is 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.
What is the SMILES notation for 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The canonical SMILES for 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1CCCc1ccccc1.
What is the InChIKey of 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The InChIKey is UKNAWBIMMPPIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-29-19-15-17(24-26(19)11-5-9-13-7-3-2-4-8-13)23-20(21)27-18(15)22-16(25-27)14-10-6-12-28-14/h2-4,6-8,10,12H,5,9,11H2,1H3,(H2,21,23,24).
What are the key properties of 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine has a molecular weight of 405.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-12-methylsulfanyl-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is sourced from PubChem (CID 10884000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).