13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

C25H18N6O2S2 — CID 15319427

About 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (PubChem CID 15319427) has the molecular formula C25H18N6O2S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.

Molecular Properties

• Compound Name: 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
• PubChem CID: 15319427
• Molecular Formula: C25H18N6O2S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.09
• IUPAC Name: 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
• SMILES: Cc1cc(C)n(C(=O)CSc2nc3c(sc4nc5ccccc5nc43)c(=O)n2-c2ccccc2)n1
• InChI: InChI=1S/C25H18N6O2S2/c1-14-12-15(2)31(29-14)19(32)13-34-25-28-20-21-23(27-18-11-7-6-10-17(18)26-21)35-22(20)24(33)30(25)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3
• InChIKey: KBPCVPIACQFPMW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 95.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?

The IUPAC name of 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (CID 15319427) is 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.

What is the SMILES notation for 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?

The canonical SMILES for 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is Cc1cc(C)n(C(=O)CSc2nc3c(sc4nc5ccccc5nc43)c(=O)n2-c2ccccc2)n1.

What is the InChIKey of 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?

The InChIKey is KBPCVPIACQFPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2S2/c1-14-12-15(2)31(29-14)19(32)13-34-25-28-20-21-23(27-18-11-7-6-10-17(18)26-21)35-22(20)24(33)30(25)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3.

What are the key properties of 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?

13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one has a molecular weight of 498.59 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is sourced from PubChem (CID 15319427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).