4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 4900381

IUPAC4-[(2,3-dimethylphenoxy)methyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1cccc(OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)c1C
InChIInChI=1S/C20H21N5OS/c1-12-5-4-6-15(13(12)2)26-10-17-22-19-18-14-7-8-24(3)9-16(14)27-20(18)21-11-25(19)23-17/h4-6,11H,7-10H2,1-3H3
InChIKeyDASWBBVQBPPIFK-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.52
Rot. Bonds3

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

4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 4900381) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 Name4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 CID4900381
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name4-[(2,3-dimethylphenoxy)methyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1cccc(OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)c1C
InChIInChI=1S/C20H21N5OS/c1-12-5-4-6-15(13(12)2)26-10-17-22-19-18-14-7-8-24(3)9-16(14)27-20(18)21-11-25(19)23-17/h4-6,11H,7-10H2,1-3H3
InChIKeyDASWBBVQBPPIFK-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 4900381) is 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 Cc1cccc(OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)c1C.
What is the InChIKey of 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 DASWBBVQBPPIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12-5-4-6-15(13(12)2)26-10-17-22-19-18-14-7-8-24(3)9-16(14)27-20(18)21-11-25(19)23-17/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylphenoxy)methyl]-13-methyl-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 4900381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).