13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine

C16H17N7OS — CID 666289

IUPAC13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine
SMILESCCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIInChI=1S/C16H17N7OS/c1-2-22-6-5-11-12(9-22)25-15-13(11)14(17-8-10-4-3-7-24-10)18-16-19-20-21-23(15)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,18,19,21)
InChIKeyPTJPHLOIVZIECA-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.32
Rot. Bonds4

About 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine

13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine (PubChem CID 666289) has the molecular formula C16H17N7OS and a molecular weight of 355.43 g/mol. Its IUPAC name is 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine.

Molecular Properties

Compound Name13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine
PubChem CID666289
Molecular FormulaC16H17N7OS
Molecular Weight355.43 g/mol
Exact Mass355.12
IUPAC Name13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine
SMILESCCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIInChI=1S/C16H17N7OS/c1-2-22-6-5-11-12(9-22)25-15-13(11)14(17-8-10-4-3-7-24-10)18-16-19-20-21-23(15)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,18,19,21)
InChIKeyPTJPHLOIVZIECA-UHFFFAOYSA-N
XLogP2.32
TPSA84.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
The IUPAC name of 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine (CID 666289) is 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine.
What is the SMILES notation for 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
The canonical SMILES for 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine is CCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1.
What is the InChIKey of 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
The InChIKey is PTJPHLOIVZIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7OS/c1-2-22-6-5-11-12(9-22)25-15-13(11)14(17-8-10-4-3-7-24-10)18-16-19-20-21-23(15)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,18,19,21).
What are the key properties of 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine has a molecular weight of 355.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-N-(furan-2-ylmethyl)-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine is sourced from PubChem (CID 666289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).