13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C21H23N5OS — CID 4892485

IUPAC13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC(C)COc1ccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1
InChIInChI=1S/C21H23N5OS/c1-13(2)11-27-15-6-4-14(5-7-15)19-23-20-18-16-8-9-25(3)10-17(16)28-21(18)22-12-26(20)24-19/h4-7,12-13H,8-11H2,1-3H3
InChIKeyIYBJQJGSUIYYPO-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.03
Rot. Bonds4

About 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 4892485) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID4892485
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC(C)COc1ccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1
InChIInChI=1S/C21H23N5OS/c1-13(2)11-27-15-6-4-14(5-7-15)19-23-20-18-16-8-9-25(3)10-17(16)28-21(18)22-12-26(20)24-19/h4-7,12-13H,8-11H2,1-3H3
InChIKeyIYBJQJGSUIYYPO-UHFFFAOYSA-N
XLogP4.03
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 4892485) is 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC(C)COc1ccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1.
What is the InChIKey of 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is IYBJQJGSUIYYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-13(2)11-27-15-6-4-14(5-7-15)19-23-20-18-16-8-9-25(3)10-17(16)28-21(18)22-12-26(20)24-19/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 393.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 4892485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).