7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

C26H28F2N8O4S2 — CID 135346849

About 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (PubChem CID 135346849) has the molecular formula C26H28F2N8O4S2 and a molecular weight of 618.69 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

Molecular Properties

• Compound Name: 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
• PubChem CID: 135346849
• Molecular Formula: C26H28F2N8O4S2
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.16
• IUPAC Name: 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
• SMILES: CS(=O)CCCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
• InChI: InChI=1S/C26H28F2N8O4S2/c1-42(38)13-3-12-40-20-15-18(16(27)14-17(20)28)34-8-5-33(6-9-34)7-10-35-23-21(41-26(35)37)24-30-22(19-4-2-11-39-19)32-36(24)25(29)31-23/h2,4,11,14-15H,3,5-10,12-13H2,1H3,(H2,29,31)
• InChIKey: UNPZXHRBUXEVAI-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

The IUPAC name of 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (CID 135346849) is 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

What is the SMILES notation for 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

The canonical SMILES for 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is CS(=O)CCCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F.

What is the InChIKey of 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

The InChIKey is UNPZXHRBUXEVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O4S2/c1-42(38)13-3-12-40-20-15-18(16(27)14-17(20)28)34-8-5-33(6-9-34)7-10-35-23-21(41-26(35)37)24-30-22(19-4-2-11-39-19)32-36(24)25(29)31-23/h2,4,11,14-15H,3,5-10,12-13H2,1H3,(H2,29,31).

What are the key properties of 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one has a molecular weight of 618.69 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is sourced from PubChem (CID 135346849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).