2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine

C20H20N4OS — CID 46884360

IUPAC2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine
SMILESNc1ncnc2c1sc1nc3c(c(-c4ccco4)c12)CCCCCCC3
InChIInChI=1S/C20H20N4OS/c21-19-18-17(22-11-23-19)16-15(14-9-6-10-25-14)12-7-4-2-1-3-5-8-13(12)24-20(16)26-18/h6,9-11H,1-5,7-8H2,(H2,21,22,23)
InChIKeyWMISFEODCMGWDV-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.13
Rot. Bonds1

About 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine

2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine (PubChem CID 46884360) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine
PubChem CID46884360
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine
SMILESNc1ncnc2c1sc1nc3c(c(-c4ccco4)c12)CCCCCCC3
InChIInChI=1S/C20H20N4OS/c21-19-18-17(22-11-23-19)16-15(14-9-6-10-25-14)12-7-4-2-1-3-5-8-13(12)24-20(16)26-18/h6,9-11H,1-5,7-8H2,(H2,21,22,23)
InChIKeyWMISFEODCMGWDV-UHFFFAOYSA-N
XLogP5.13
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine?
The IUPAC name of 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine (CID 46884360) is 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine.
What is the SMILES notation for 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine?
The canonical SMILES for 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine is Nc1ncnc2c1sc1nc3c(c(-c4ccco4)c12)CCCCCCC3.
What is the InChIKey of 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine?
The InChIKey is WMISFEODCMGWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c21-19-18-17(22-11-23-19)16-15(14-9-6-10-25-14)12-7-4-2-1-3-5-8-13(12)24-20(16)26-18/h6,9-11H,1-5,7-8H2,(H2,21,22,23).
What are the key properties of 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine?
2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine has a molecular weight of 364.47 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine is sourced from PubChem (CID 46884360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).