3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene

C24H20ClN5S — CID 15432922

IUPAC3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene
SMILESClc1cccc(C2=NCc3nnc(Cc4ccccc4)n3-c3sc4c(c32)CCNC4)c1
InChIInChI=1S/C24H20ClN5S/c25-17-8-4-7-16(12-17)23-22-18-9-10-26-13-19(18)31-24(22)30-20(28-29-21(30)14-27-23)11-15-5-2-1-3-6-15/h1-8,12,26H,9-11,13-14H2
InChIKeyQCNQHGCWYZCCLE-UHFFFAOYSA-N
MW445.98 g/mol
LogP4.57
Rot. Bonds3

About 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene

3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene (PubChem CID 15432922) has the molecular formula C24H20ClN5S and a molecular weight of 445.98 g/mol. Its IUPAC name is 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene.

Molecular Properties

Compound Name3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene
PubChem CID15432922
Molecular FormulaC24H20ClN5S
Molecular Weight445.98 g/mol
Exact Mass445.11
IUPAC Name3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene
SMILESClc1cccc(C2=NCc3nnc(Cc4ccccc4)n3-c3sc4c(c32)CCNC4)c1
InChIInChI=1S/C24H20ClN5S/c25-17-8-4-7-16(12-17)23-22-18-9-10-26-13-19(18)31-24(22)30-20(28-29-21(30)14-27-23)11-15-5-2-1-3-6-15/h1-8,12,26H,9-11,13-14H2
InChIKeyQCNQHGCWYZCCLE-UHFFFAOYSA-N
XLogP4.57
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene?
The IUPAC name of 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene (CID 15432922) is 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene.
What is the SMILES notation for 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene?
The canonical SMILES for 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene is Clc1cccc(C2=NCc3nnc(Cc4ccccc4)n3-c3sc4c(c32)CCNC4)c1.
What is the InChIKey of 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene?
The InChIKey is QCNQHGCWYZCCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5S/c25-17-8-4-7-16(12-17)23-22-18-9-10-26-13-19(18)31-24(22)30-20(28-29-21(30)14-27-23)11-15-5-2-1-3-6-15/h1-8,12,26H,9-11,13-14H2.
What are the key properties of 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene?
3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene has a molecular weight of 445.98 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-(3-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene is sourced from PubChem (CID 15432922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).