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

C20H16ClN3OS — CID 990659

IUPAC6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene
SMILESCOc1ccc(-c2c3c(nc4sc5c(Cl)nc(C)nc5c24)CCC3)cc1
InChIInChI=1S/C20H16ClN3OS/c1-10-22-17-16-15(11-6-8-12(25-2)9-7-11)13-4-3-5-14(13)24-20(16)26-18(17)19(21)23-10/h6-9H,3-5H2,1-2H3
InChIKeyJWKIRQKFOZBGAU-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.37
Rot. Bonds2

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

6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene (PubChem CID 990659) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene.

Molecular Properties

Compound Name6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene
PubChem CID990659
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene
SMILESCOc1ccc(-c2c3c(nc4sc5c(Cl)nc(C)nc5c24)CCC3)cc1
InChIInChI=1S/C20H16ClN3OS/c1-10-22-17-16-15(11-6-8-12(25-2)9-7-11)13-4-3-5-14(13)24-20(16)26-18(17)19(21)23-10/h6-9H,3-5H2,1-2H3
InChIKeyJWKIRQKFOZBGAU-UHFFFAOYSA-N
XLogP5.37
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene?
The IUPAC name of 6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene (CID 990659) is 6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene.
What is the SMILES notation for 6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene?
The canonical SMILES for 6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene is COc1ccc(-c2c3c(nc4sc5c(Cl)nc(C)nc5c24)CCC3)cc1.
What is the InChIKey of 6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene?
The InChIKey is JWKIRQKFOZBGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-10-22-17-16-15(11-6-8-12(25-2)9-7-11)13-4-3-5-14(13)24-20(16)26-18(17)19(21)23-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene?
6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene has a molecular weight of 381.89 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-16-(4-methoxyphenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaene is sourced from PubChem (CID 990659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).