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

C24H22ClN5O2S — CID 14994915

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

pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate (PubChem CID 14994915) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate.

Molecular Properties

• Compound Name: pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate
• PubChem CID: 14994915
• Molecular Formula: C24H22ClN5O2S
• Molecular Weight: 479.99 g/mol
• Exact Mass: 479.12
• IUPAC Name: pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate
• SMILES: CC#CCCOC(=O)N1CCc2c(sc3c2C(c2ccccc2Cl)=NCc2nnc(C)n2-3)C1
• InChI: InChI=1S/C24H22ClN5O2S/c1-3-4-7-12-32-24(31)29-11-10-17-19(14-29)33-23-21(17)22(16-8-5-6-9-18(16)25)26-13-20-28-27-15(2)30(20)23/h5-6,8-9H,7,10-14H2,1-2H3
• InChIKey: OJHAYDSLWAKZKA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.99
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate?

The IUPAC name of pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate (CID 14994915) is pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate.

What is the SMILES notation for pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate?

The canonical SMILES for pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate is CC#CCCOC(=O)N1CCc2c(sc3c2C(c2ccccc2Cl)=NCc2nnc(C)n2-3)C1.

What is the InChIKey of pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate?

The InChIKey is OJHAYDSLWAKZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-3-4-7-12-32-24(31)29-11-10-17-19(14-29)33-23-21(17)22(16-8-5-6-9-18(16)25)26-13-20-28-27-15(2)30(20)23/h5-6,8-9H,7,10-14H2,1-2H3.

What are the key properties of pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate?

pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate has a molecular weight of 479.99 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate is sourced from PubChem (CID 14994915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).