4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine

C19H20N6OS2 — CID 133083672

IUPAC4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine
SMILESCSc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c2nncn12
InChIInChI=1S/C19H20N6OS2/c1-27-19-21-14-13-11-4-2-3-5-12(11)16(24-6-8-26-9-7-24)22-18(13)28-15(14)17-23-20-10-25(17)19/h10H,2-9H2,1H3
InChIKeyFNLLQEHJBOENBZ-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.32
Rot. Bonds2

About 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine

4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine (PubChem CID 133083672) has the molecular formula C19H20N6OS2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine.

Molecular Properties

Compound Name4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine
PubChem CID133083672
Molecular FormulaC19H20N6OS2
Molecular Weight412.54 g/mol
Exact Mass412.11
IUPAC Name4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine
SMILESCSc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c2nncn12
InChIInChI=1S/C19H20N6OS2/c1-27-19-21-14-13-11-4-2-3-5-12(11)16(24-6-8-26-9-7-24)22-18(13)28-15(14)17-23-20-10-25(17)19/h10H,2-9H2,1H3
InChIKeyFNLLQEHJBOENBZ-UHFFFAOYSA-N
XLogP3.32
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine?
The IUPAC name of 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine (CID 133083672) is 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine.
What is the SMILES notation for 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine?
The canonical SMILES for 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine is CSc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c2nncn12.
What is the InChIKey of 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine?
The InChIKey is FNLLQEHJBOENBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS2/c1-27-19-21-14-13-11-4-2-3-5-12(11)16(24-6-8-26-9-7-24)22-18(13)28-15(14)17-23-20-10-25(17)19/h10H,2-9H2,1H3.
What are the key properties of 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine?
4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine has a molecular weight of 412.54 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine is sourced from PubChem (CID 133083672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).