10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine

C18H16N4OS — CID 46884408

IUPAC10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine
SMILESNc1ncnc2c1sc1nc3c(c(-c4ccco4)c12)CCCCC3
InChIInChI=1S/C18H16N4OS/c19-17-16-15(20-9-21-17)14-13(12-7-4-8-23-12)10-5-2-1-3-6-11(10)22-18(14)24-16/h4,7-9H,1-3,5-6H2,(H2,19,20,21)
InChIKeyJVRQFNMKPQDNAA-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.35
Rot. Bonds1

About 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine

10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine (PubChem CID 46884408) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine.

Molecular Properties

Compound Name10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine
PubChem CID46884408
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine
SMILESNc1ncnc2c1sc1nc3c(c(-c4ccco4)c12)CCCCC3
InChIInChI=1S/C18H16N4OS/c19-17-16-15(20-9-21-17)14-13(12-7-4-8-23-12)10-5-2-1-3-6-11(10)22-18(14)24-16/h4,7-9H,1-3,5-6H2,(H2,19,20,21)
InChIKeyJVRQFNMKPQDNAA-UHFFFAOYSA-N
XLogP4.35
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine?
The IUPAC name of 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine (CID 46884408) is 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine.
What is the SMILES notation for 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine?
The canonical SMILES for 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine is Nc1ncnc2c1sc1nc3c(c(-c4ccco4)c12)CCCCC3.
What is the InChIKey of 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine?
The InChIKey is JVRQFNMKPQDNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c19-17-16-15(20-9-21-17)14-13(12-7-4-8-23-12)10-5-2-1-3-6-11(10)22-18(14)24-16/h4,7-9H,1-3,5-6H2,(H2,19,20,21).
What are the key properties of 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine?
10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine has a molecular weight of 336.42 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(furan-2-yl)-18-thia-2,13,15-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-16-amine is sourced from PubChem (CID 46884408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).