11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C33H30FN3O4S2 — CID 18849511

About 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 18849511) has the molecular formula C33H30FN3O4S2 and a molecular weight of 615.75 g/mol. Its IUPAC name is 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 18849511
• Molecular Formula: C33H30FN3O4S2
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.17
• IUPAC Name: 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(F)c3)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1
• InChI: InChI=1S/C33H30FN3O4S2/c1-3-41-24-12-10-23(11-13-24)37-32(39)30-25-15-16-36(18-21-7-5-4-6-8-21)19-29(25)43-31(30)35-33(37)42-20-27(38)22-9-14-28(40-2)26(34)17-22/h4-14,17H,3,15-16,18-20H2,1-2H3
• InChIKey: HOHRARDCQHAUQM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 73.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 18849511) is 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(F)c3)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1.

What is the InChIKey of 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is HOHRARDCQHAUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4S2/c1-3-41-24-12-10-23(11-13-24)37-32(39)30-25-15-16-36(18-21-7-5-4-6-8-21)19-29(25)43-31(30)35-33(37)42-20-27(38)22-9-14-28(40-2)26(34)17-22/h4-14,17H,3,15-16,18-20H2,1-2H3.

What are the key properties of 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 615.75 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 18849511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).