9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile

C23H19N5S2 — CID 139232618

IUPAC9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile
SMILESCCSc1nn2c3c(c(C)nc2c1C#N)Sc1ccccc1N3Cc1ccccc1
InChIInChI=1S/C23H19N5S2/c1-3-29-22-17(13-24)21-25-15(2)20-23(28(21)26-22)27(14-16-9-5-4-6-10-16)18-11-7-8-12-19(18)30-20/h4-12H,3,14H2,1-2H3
InChIKeyXNQBWJHMEMIDNT-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.82
Rot. Bonds4

About 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile

9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile (PubChem CID 139232618) has the molecular formula C23H19N5S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile.

Molecular Properties

Compound Name9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile
PubChem CID139232618
Molecular FormulaC23H19N5S2
Molecular Weight429.57 g/mol
Exact Mass429.11
IUPAC Name9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile
SMILESCCSc1nn2c3c(c(C)nc2c1C#N)Sc1ccccc1N3Cc1ccccc1
InChIInChI=1S/C23H19N5S2/c1-3-29-22-17(13-24)21-25-15(2)20-23(28(21)26-22)27(14-16-9-5-4-6-10-16)18-11-7-8-12-19(18)30-20/h4-12H,3,14H2,1-2H3
InChIKeyXNQBWJHMEMIDNT-UHFFFAOYSA-N
XLogP5.82
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile?
The IUPAC name of 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile (CID 139232618) is 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile.
What is the SMILES notation for 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile?
The canonical SMILES for 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile is CCSc1nn2c3c(c(C)nc2c1C#N)Sc1ccccc1N3Cc1ccccc1.
What is the InChIKey of 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile?
The InChIKey is XNQBWJHMEMIDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5S2/c1-3-29-22-17(13-24)21-25-15(2)20-23(28(21)26-22)27(14-16-9-5-4-6-10-16)18-11-7-8-12-19(18)30-20/h4-12H,3,14H2,1-2H3.
What are the key properties of 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile?
9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile has a molecular weight of 429.57 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-13-ethylsulfanyl-17-methyl-2-thia-9,11,12,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-14-carbonitrile is sourced from PubChem (CID 139232618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).