8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C27H25N5O3S2 — CID 50743157

About 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50743157) has the molecular formula C27H25N5O3S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

• Compound Name: 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
• PubChem CID: 50743157
• Molecular Formula: C27H25N5O3S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.14
• IUPAC Name: 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
• SMILES: CCOc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3ccc(N4CCCC4=O)cc3)nnc12
• InChI: InChI=1S/C27H25N5O3S2/c1-2-35-22-7-4-3-6-19(22)16-31-25(34)24-21(13-15-36-24)32-26(31)28-29-27(32)37-17-18-9-11-20(12-10-18)30-14-5-8-23(30)33/h3-4,6-7,9-13,15H,2,5,8,14,16-17H2,1H3
• InChIKey: WLBDVGDIBGYYKH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 81.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

The IUPAC name of 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50743157) is 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

What is the SMILES notation for 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

The canonical SMILES for 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CCOc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3ccc(N4CCCC4=O)cc3)nnc12.

What is the InChIKey of 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

The InChIKey is WLBDVGDIBGYYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S2/c1-2-35-22-7-4-3-6-19(22)16-31-25(34)24-21(13-15-36-24)32-26(31)28-29-27(32)37-17-18-9-11-20(12-10-18)30-14-5-8-23(30)33/h3-4,6-7,9-13,15H,2,5,8,14,16-17H2,1H3.

What are the key properties of 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 531.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 50743157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).