4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine

C17H18N6OS2 — CID 135906658

IUPAC4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine
SMILESc1ccc2c(c1)Nc1c(cnn3c(SCCN4CCOCC4)nnc13)S2
InChIInChI=1S/C17H18N6OS2/c1-2-4-13-12(3-1)19-15-14(26-13)11-18-23-16(15)20-21-17(23)25-10-7-22-5-8-24-9-6-22/h1-4,11,19H,5-10H2
InChIKeyQCDJQRYVLUTWFI-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.76
Rot. Bonds4

About 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine

4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine (PubChem CID 135906658) has the molecular formula C17H18N6OS2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine
PubChem CID135906658
Molecular FormulaC17H18N6OS2
Molecular Weight386.51 g/mol
Exact Mass386.10
IUPAC Name4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine
SMILESc1ccc2c(c1)Nc1c(cnn3c(SCCN4CCOCC4)nnc13)S2
InChIInChI=1S/C17H18N6OS2/c1-2-4-13-12(3-1)19-15-14(26-13)11-18-23-16(15)20-21-17(23)25-10-7-22-5-8-24-9-6-22/h1-4,11,19H,5-10H2
InChIKeyQCDJQRYVLUTWFI-UHFFFAOYSA-N
XLogP2.76
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine?
The IUPAC name of 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine (CID 135906658) is 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine?
The canonical SMILES for 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine is c1ccc2c(c1)Nc1c(cnn3c(SCCN4CCOCC4)nnc13)S2.
What is the InChIKey of 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine?
The InChIKey is QCDJQRYVLUTWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS2/c1-2-4-13-12(3-1)19-15-14(26-13)11-18-23-16(15)20-21-17(23)25-10-7-22-5-8-24-9-6-22/h1-4,11,19H,5-10H2.
What are the key properties of 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine?
4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine has a molecular weight of 386.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethyl]morpholine is sourced from PubChem (CID 135906658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).