5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C17H17N3OS2 — CID 45482802

IUPAC5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESNc1nc(SCCc2ccccc2)nc2sc3c(c12)CCOC3
InChIInChI=1S/C17H17N3OS2/c18-15-14-12-6-8-21-10-13(12)23-16(14)20-17(19-15)22-9-7-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,18,19,20)
InChIKeyMXKAUTUNIOOCNN-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.68
Rot. Bonds4

About 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 45482802) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID45482802
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESNc1nc(SCCc2ccccc2)nc2sc3c(c12)CCOC3
InChIInChI=1S/C17H17N3OS2/c18-15-14-12-6-8-21-10-13(12)23-16(14)20-17(19-15)22-9-7-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,18,19,20)
InChIKeyMXKAUTUNIOOCNN-UHFFFAOYSA-N
XLogP3.68
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 45482802) is 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCOC3.
What is the InChIKey of 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is MXKAUTUNIOOCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c18-15-14-12-6-8-21-10-13(12)23-16(14)20-17(19-15)22-9-7-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,18,19,20).
What are the key properties of 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 343.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 45482802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).