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

C20H21N5OS — CID 4974696

IUPAC13-methyl-4-(4-propan-2-yloxyphenyl)-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)Oc1ccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1
InChIInChI=1S/C20H21N5OS/c1-12(2)26-14-6-4-13(5-7-14)18-22-19-17-15-8-9-24(3)10-16(15)27-20(17)21-11-25(19)23-18/h4-7,11-12H,8-10H2,1-3H3
InChIKeyRKLNCZUZVMJQAR-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.78
Rot. Bonds3

About 13-methyl-4-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 4974696) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 13-methyl-4-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 CID4974696
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name13-methyl-4-(4-propan-2-yloxyphenyl)-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)Oc1ccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1
InChIInChI=1S/C20H21N5OS/c1-12(2)26-14-6-4-13(5-7-14)18-22-19-17-15-8-9-24(3)10-16(15)27-20(17)21-11-25(19)23-18/h4-7,11-12H,8-10H2,1-3H3
InChIKeyRKLNCZUZVMJQAR-UHFFFAOYSA-N
XLogP3.78
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-methyl-4-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 4974696) is 13-methyl-4-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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)Oc1ccc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1.
What is the InChIKey of 13-methyl-4-(4-propan-2-yloxyphenyl)-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 RKLNCZUZVMJQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12(2)26-14-6-4-13(5-7-14)18-22-19-17-15-8-9-24(3)10-16(15)27-20(17)21-11-25(19)23-18/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 13-methyl-4-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 379.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-4-(4-propan-2-yloxyphenyl)-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 4974696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).