15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

C21H14ClN3S2 — CID 3227470

IUPAC15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCc1ccc2cc3c(nc2c1)sc1c(SCc2ccc(Cl)cc2)ncnc13
InChIInChI=1S/C21H14ClN3S2/c1-12-2-5-14-9-16-18-19(27-20(16)25-17(14)8-12)21(24-11-23-18)26-10-13-3-6-15(22)7-4-13/h2-9,11H,10H2,1H3
InChIKeyPBOLMPKSHXUWCB-UHFFFAOYSA-N
MW407.95 g/mol
LogP6.65
Rot. Bonds3

About 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (PubChem CID 3227470) has the molecular formula C21H14ClN3S2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
PubChem CID3227470
Molecular FormulaC21H14ClN3S2
Molecular Weight407.95 g/mol
Exact Mass407.03
IUPAC Name15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCc1ccc2cc3c(nc2c1)sc1c(SCc2ccc(Cl)cc2)ncnc13
InChIInChI=1S/C21H14ClN3S2/c1-12-2-5-14-9-16-18-19(27-20(16)25-17(14)8-12)21(24-11-23-18)26-10-13-3-6-15(22)7-4-13/h2-9,11H,10H2,1H3
InChIKeyPBOLMPKSHXUWCB-UHFFFAOYSA-N
XLogP6.65
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The IUPAC name of 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (CID 3227470) is 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.
What is the SMILES notation for 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The canonical SMILES for 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is Cc1ccc2cc3c(nc2c1)sc1c(SCc2ccc(Cl)cc2)ncnc13.
What is the InChIKey of 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The InChIKey is PBOLMPKSHXUWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3S2/c1-12-2-5-14-9-16-18-19(27-20(16)25-17(14)8-12)21(24-11-23-18)26-10-13-3-6-15(22)7-4-13/h2-9,11H,10H2,1H3.
What are the key properties of 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene has a molecular weight of 407.95 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(4-chlorophenyl)methylsulfanyl]-5-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 3227470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).