ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C27H33N3OS — CID 171838547

About ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 171838547) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

• Compound Name: ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• PubChem CID: 171838547
• Molecular Formula: C27H33N3OS
• Molecular Weight: 447.65 g/mol
• Exact Mass: 447.23
• IUPAC Name: ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• SMILES: CC.CC.CC(C)c1cccc(-c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)c1
• InChI: InChI=1S/C23H21N3OS.2C2H6/c1-13(2)14-4-3-5-15(12-14)17-7-6-16-18(26-17)8-9-19-20(16)21-22(28-19)23(27)25-11-10-24-21;2*1-2/h3-9,12-13,24H,10-11H2,1-2H3,(H,25,27);2*1-2H3
• InChIKey: IUNVBXAMSQPHFJ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.65
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The IUPAC name of ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 171838547) is ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

What is the SMILES notation for ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The canonical SMILES for ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is CC.CC.CC(C)c1cccc(-c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)c1.

What is the InChIKey of ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The InChIKey is IUNVBXAMSQPHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS.2C2H6/c1-13(2)14-4-3-5-15(12-14)17-7-6-16-18(26-17)8-9-19-20(16)21-22(28-19)23(27)25-11-10-24-21;2*1-2/h3-9,12-13,24H,10-11H2,1-2H3,(H,25,27);2*1-2H3.

What are the key properties of ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 447.65 g/mol, XLogP of 7.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 171838547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).