16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one

C20H17N3O2S — CID 135461857

IUPAC16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
SMILESCOc1ccc(-c2c3c(nc4sc5c(=O)[nH]c(C)nc5c24)CCC3)cc1
InChIInChI=1S/C20H17N3O2S/c1-10-21-17-16-15(11-6-8-12(25-2)9-7-11)13-4-3-5-14(13)23-20(16)26-18(17)19(24)22-10/h6-9H,3-5H2,1-2H3,(H,21,22,24)
InChIKeyQPILCAPDQVLDHF-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.01
Rot. Bonds2

About 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one

16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one (PubChem CID 135461857) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one.

Molecular Properties

Compound Name16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
PubChem CID135461857
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
SMILESCOc1ccc(-c2c3c(nc4sc5c(=O)[nH]c(C)nc5c24)CCC3)cc1
InChIInChI=1S/C20H17N3O2S/c1-10-21-17-16-15(11-6-8-12(25-2)9-7-11)13-4-3-5-14(13)23-20(16)26-18(17)19(24)22-10/h6-9H,3-5H2,1-2H3,(H,21,22,24)
InChIKeyQPILCAPDQVLDHF-UHFFFAOYSA-N
XLogP4.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one?
The IUPAC name of 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one (CID 135461857) is 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one.
What is the SMILES notation for 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one?
The canonical SMILES for 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one is COc1ccc(-c2c3c(nc4sc5c(=O)[nH]c(C)nc5c24)CCC3)cc1.
What is the InChIKey of 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one?
The InChIKey is QPILCAPDQVLDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-10-21-17-16-15(11-6-8-12(25-2)9-7-11)13-4-3-5-14(13)23-20(16)26-18(17)19(24)22-10/h6-9H,3-5H2,1-2H3,(H,21,22,24).
What are the key properties of 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one?
16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one has a molecular weight of 363.44 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one is sourced from PubChem (CID 135461857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).