N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C28H25F2N3OS2 — CID 46340330

About N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340330) has the molecular formula C28H25F2N3OS2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 46340330
• Molecular Formula: C28H25F2N3OS2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CSc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)cc2F)CCCC4)cc1
• InChI: InChI=1S/C28H25F2N3OS2/c1-35-19-11-8-17(9-12-19)26-24-6-4-14-32(24)27-21(20-5-2-3-7-25(20)36-27)16-33(26)28(34)31-23-13-10-18(29)15-22(23)30/h4,6,8-15,26H,2-3,5,7,16H2,1H3,(H,31,34)
• InChIKey: CPJWKAKKGLLTGR-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340330) is N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CSc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)cc2F)CCCC4)cc1.

What is the InChIKey of N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is CPJWKAKKGLLTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3OS2/c1-35-19-11-8-17(9-12-19)26-24-6-4-14-32(24)27-21(20-5-2-3-7-25(20)36-27)16-33(26)28(34)31-23-13-10-18(29)15-22(23)30/h4,6,8-15,26H,2-3,5,7,16H2,1H3,(H,31,34).

What are the key properties of N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 7.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).